[(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate

C36H52O6 — CID 162653354

IUPAC[(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@H]3OC(C)(C)[C@@H](OC(=O)/C=C/C=C/[C@@H](C)CC)CC[C@]23C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O
InChIInChI=1S/C36H52O6/c1-10-22(2)13-11-12-14-31(37)41-29-17-20-36(9)28-16-15-23(3)27(21-26-32(38)24(4)25(5)40-33(26)39)35(28,8)19-18-30(36)42-34(29,6)7/h11-14,22,27-30,38H,3,10,15-21H2,1-2,4-9H3/b13-11+,14-12+/t22-,27+,28+,29-,30+,35+,36+/m0/s1
InChIKeyZUXBGHRWQYVZRH-XXYLHWGWSA-N
MW580.81 g/mol
LogP7.92
Rot. Bonds7

About [(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate

[(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate (PubChem CID 162653354) has the molecular formula C36H52O6 and a molecular weight of 580.81 g/mol. Its IUPAC name is [(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate.

Molecular Properties

Compound Name[(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
PubChem CID162653354
Molecular FormulaC36H52O6
Molecular Weight580.81 g/mol
Exact Mass580.38
IUPAC Name[(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@H]3OC(C)(C)[C@@H](OC(=O)/C=C/C=C/[C@@H](C)CC)CC[C@]23C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O
InChIInChI=1S/C36H52O6/c1-10-22(2)13-11-12-14-31(37)41-29-17-20-36(9)28-16-15-23(3)27(21-26-32(38)24(4)25(5)40-33(26)39)35(28,8)19-18-30(36)42-34(29,6)7/h11-14,22,27-30,38H,3,10,15-21H2,1-2,4-9H3/b13-11+,14-12+/t22-,27+,28+,29-,30+,35+,36+/m0/s1
InChIKeyZUXBGHRWQYVZRH-XXYLHWGWSA-N
XLogP7.92
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The IUPAC name of [(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate (CID 162653354) is [(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate.
What is the SMILES notation for [(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The canonical SMILES for [(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate is C=C1CC[C@@H]2[C@](C)(CC[C@H]3OC(C)(C)[C@@H](OC(=O)/C=C/C=C/[C@@H](C)CC)CC[C@]23C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O.
What is the InChIKey of [(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The InChIKey is ZUXBGHRWQYVZRH-XXYLHWGWSA-N. The full InChI is InChI=1S/C36H52O6/c1-10-22(2)13-11-12-14-31(37)41-29-17-20-36(9)28-16-15-23(3)27(21-26-32(38)24(4)25(5)40-33(26)39)35(28,8)19-18-30(36)42-34(29,6)7/h11-14,22,27-30,38H,3,10,15-21H2,1-2,4-9H3/b13-11+,14-12+/t22-,27+,28+,29-,30+,35+,36+/m0/s1.
What are the key properties of [(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
[(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate has a molecular weight of 580.81 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate is sourced from PubChem (CID 162653354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).