(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

C40H56O3 — CID 46210888

IUPAC(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESCC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,34-35,41-42H,23-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
InChIKeyZEAOYWXYYYBCAG-IITUTDOMSA-N
MW584.89 g/mol
LogP9.43
Rot. Bonds9

About (1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 46210888) has the molecular formula C40H56O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is (1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
PubChem CID46210888
Molecular FormulaC40H56O3
Molecular Weight584.89 g/mol
Exact Mass584.42
IUPAC Name(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESCC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,34-35,41-42H,23-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
InChIKeyZEAOYWXYYYBCAG-IITUTDOMSA-N
XLogP9.43
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (CID 46210888) is (1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1.
What is the InChIKey of (1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The InChIKey is ZEAOYWXYYYBCAG-IITUTDOMSA-N. The full InChI is InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,34-35,41-42H,23-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1.
What are the key properties of (1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 584.89 g/mol, XLogP of 9.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 46210888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).