1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,4R,5S)-4-hydroxy-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

2.1.2 InChI

InChI=1S/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3/t12?,13-,14+,15+,16+/m1/s1

2.1.3 InChI Key

NESRXFGQJARQNM-LQFWQHRQSA-N

2.1.4 Canonical SMILES

CC(=CCC1C(O1)(C)C2(C(C(=O)CCC23CO3)OC)O)C

2.1.5 Isomeric SMILES

CC(=CCC1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@]23CO3)OC)O)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Ovalicin

2.2.2 Depositor-Supplied Synonyms

1. Ovalicin

2. (3s,4r,5s)-4-hydroxy-5-methoxy-4-[(2s)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

3. Ac1l9cp8

4. C09674

5. Chebi:5539

6. Dtxsid40941443

7. 4-hydroxy-5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

8. Q27106799

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₄O₅
Molecular Weight	296.36 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	296.16237386 g/mol
Monoisotopic Mass	296.16237386 g/mol
Topological Polar Surface Area	71.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	497
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Ovalicin