(1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol

C27H44O2 — CID 42626823

IUPAC(1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/CC1CC=C[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h7,12,17,20-21,23-25,28-29H,1,6,8-11,13-16,18H2,2-5H3/b22-12-/t20-,21?,23+,24-,25+,27-/m1/s1
InChIKeyPECSVDIIFODHNT-PNOKOACWSA-N
MW400.65 g/mol
LogP6.59
Rot. Bonds7

About (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol

(1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 42626823) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID42626823
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/CC1CC=C[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h7,12,17,20-21,23-25,28-29H,1,6,8-11,13-16,18H2,2-5H3/b22-12-/t20-,21?,23+,24-,25+,27-/m1/s1
InChIKeyPECSVDIIFODHNT-PNOKOACWSA-N
XLogP6.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol?
The IUPAC name of (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol (CID 42626823) is (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol?
The canonical SMILES for (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CC[C@H](O)C/C1=C/CC1CC=C[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12.
What is the InChIKey of (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol?
The InChIKey is PECSVDIIFODHNT-PNOKOACWSA-N. The full InChI is InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h7,12,17,20-21,23-25,28-29H,1,6,8-11,13-16,18H2,2-5H3/b22-12-/t20-,21?,23+,24-,25+,27-/m1/s1.
What are the key properties of (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol?
(1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 400.65 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 42626823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).