1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2S,5S,6S,7R,8S,10S)-10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate

2.1.2 InChI

InChI=1S/C24H32O4/c1-15(2)24-14-19(25)23(4,28-24)18-12-10-16(3)21(18)22(24)27-20(26)13-11-17-8-6-5-7-9-17/h5-9,11,13,15-16,18-19,21-22,25H,10,12,14H2,1-4H3/b13-11+/t16-,18-,19-,21-,22+,23+,24-/m0/s1

2.1.3 InChI Key

VWHNJBKOOIZSEF-AOIXHVRESA-N

2.1.4 Canonical SMILES

CC1CCC2C1C(C3(CC(C2(O3)C)O)C(C)C)OC(=O)C=CC4=CC=CC=C4

2.1.5 Isomeric SMILES

C[C@H]1CC[C@H]2[C@H]1[C@H]([C@]3(C[C@@H]([C@@]2(O3)C)O)C(C)C)OC(=O)/C=C/C4=CC=CC=C4

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Englerin B

2.2.2 Depositor-Supplied Synonyms

1. Englerin B

2. [(1r,2s,5s,6s,7r,8s,10s)-10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (e)-3-phenylprop-2-enoate

2.3 Create Date

2009-03-23

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₂O₄
Molecular Weight	384.5 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	384.23005950 g/mol
Monoisotopic Mass	384.23005950 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	622
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Englerin B

Englerin B

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