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

C27H42O2 — CID 11987741

IUPAC(1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a-tetrahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/CC1=CC=C[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C27H42O2/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/h7,9,12,17,20,23-25,28-29H,1,6,8,10-11,13-16,18H2,2-5H3/b22-12-/t20-,23+,24-,25+,27-/m1/s1
InChIKeyIJNMTULJNDYRJB-PIFVAFGQSA-N
MW398.63 g/mol
LogP6.51
Rot. Bonds7

About (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a-tetrahydroinden-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-tetrahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 11987741) has the molecular formula C27H42O2 and a molecular weight of 398.63 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-tetrahydroinden-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-tetrahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID11987741
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name(1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a-tetrahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/CC1=CC=C[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C27H42O2/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/h7,9,12,17,20,23-25,28-29H,1,6,8,10-11,13-16,18H2,2-5H3/b22-12-/t20-,23+,24-,25+,27-/m1/s1
InChIKeyIJNMTULJNDYRJB-PIFVAFGQSA-N
XLogP6.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a-tetrahydroinden-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-tetrahydroinden-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-tetrahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol (CID 11987741) is (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a-tetrahydroinden-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-tetrahydroinden-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-tetrahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CC[C@H](O)C/C1=C/CC1=CC=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-tetrahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol?
The InChIKey is IJNMTULJNDYRJB-PIFVAFGQSA-N. The full InChI is InChI=1S/C27H42O2/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/h7,9,12,17,20,23-25,28-29H,1,6,8,10-11,13-16,18H2,2-5H3/b22-12-/t20-,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-tetrahydroinden-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-tetrahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 398.63 g/mol, XLogP of 6.51, 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-tetrahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 11987741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).