(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C27H44O2 — CID 6441773

About (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 6441773) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• PubChem CID: 6441773
• Molecular Formula: C27H44O2
• Molecular Weight: 400.65 g/mol
• Exact Mass: 400.33
• IUPAC Name: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• SMILES: C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)CO)CC[C@@H]12
• InChI: InChI=1S/C27H44O2/c1-19(18-28)7-5-8-21(3)25-14-15-26-22(9-6-16-27(25,26)4)11-12-23-17-24(29)13-10-20(23)2/h11-12,19,21,24-26,28-29H,2,5-10,13-18H2,1,3-4H3/b22-11+,23-12-/t19?,21-,24-,25-,26+,27-/m1/s1
• InChIKey: UZHJNFDLHNKRIM-MYMGIWEMSA-N
• XLogP: 6.59
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The IUPAC name of (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 6441773) is (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

What is the SMILES notation for (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The canonical SMILES for (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)CO)CC[C@@H]12.

What is the InChIKey of (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The InChIKey is UZHJNFDLHNKRIM-MYMGIWEMSA-N. The full InChI is InChI=1S/C27H44O2/c1-19(18-28)7-5-8-21(3)25-14-15-26-22(9-6-16-27(25,26)4)11-12-23-17-24(29)13-10-20(23)2/h11-12,19,21,24-26,28-29H,2,5-10,13-18H2,1,3-4H3/b22-11+,23-12-/t19?,21-,24-,25-,26+,27-/m1/s1.

What are the key properties of (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]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 (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 6441773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).