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Also known as: Schembl93635, Lmpr0104370001

Molecular Formula

C₂₀H₃₀O₃

Molecular Weight

318.4 g/mol

InChI Key

MFIWRSIQAIKKEY-DSQGJUKISA-N

spatol is a natural product found in Stoechospermum marginatum and Stoechospermum polypodioides with data available.

1 2D Structure

Spatol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2R,3R,5R,6R,7R,8R)-5-[1-[(2R,3S)-3-[(2S)-3,3-dimethyloxiran-2-yl]oxiran-2-yl]ethenyl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol

2.1.2 InChI

InChI=1S/C20H30O3/c1-9-6-7-12-14(9)15-11(8-13(21)20(12,15)5)10(2)16-17(22-16)18-19(3,4)23-18/h9,11-18,21H,2,6-8H2,1,3-5H3/t9-,11+,12+,13-,14-,15+,16-,17+,18+,20+/m1/s1

2.1.3 InChI Key

MFIWRSIQAIKKEY-DSQGJUKISA-N

2.1.4 Canonical SMILES

CC1CCC2C1C3C2(C(CC3C(=C)C4C(O4)C5C(O5)(C)C)O)C

2.1.5 Isomeric SMILES

C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@@]2([C@@H](C[C@H]3C(=C)[C@@H]4[C@H](O4)[C@H]5C(O5)(C)C)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl93635

2. Lmpr0104370001

2.3 Create Date

2009-06-10

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₀O₃
Molecular Weight	318.4 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	318.21949481 g/mol
Monoisotopic Mass	318.21949481 g/mol
Topological Polar Surface Area	45.3 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	569
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1