(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C27H44O3 — CID 89295447

About (3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 89295447) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 89295447
• Molecular Formula: C27H44O3
• Molecular Weight: 416.65 g/mol
• Exact Mass: 416.33
• IUPAC Name: (3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: CC(C)(O)CCCC1(C2CCC3/C(=C/C=C4\CC(O)C[C@H](O)C4)CCC[C@@]32C)CC1
• InChI: InChI=1S/C27H44O3/c1-25(2,30)11-5-13-27(14-15-27)24-10-9-23-20(6-4-12-26(23,24)3)8-7-19-16-21(28)18-22(29)17-19/h7-8,21-24,28-30H,4-6,9-18H2,1-3H3/b19-7-,20-8+/t21-,22?,23?,24?,26+/m1/s1
• InChIKey: UCPIPYUWSUESAJ-YMJSZWPDSA-N
• XLogP: 5.68
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of (3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 89295447) is (3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for (3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for (3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is CC(C)(O)CCCC1(C2CCC3/C(=C/C=C4\CC(O)C[C@H](O)C4)CCC[C@@]32C)CC1.

What is the InChIKey of (3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is UCPIPYUWSUESAJ-YMJSZWPDSA-N. The full InChI is InChI=1S/C27H44O3/c1-25(2,30)11-5-13-27(14-15-27)24-10-9-23-20(6-4-12-26(23,24)3)8-7-19-16-21(28)18-22(29)17-19/h7-8,21-24,28-30H,4-6,9-18H2,1-3H3/b19-7-,20-8+/t21-,22?,23?,24?,26+/m1/s1.

What are the key properties of (3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 416.65 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 89295447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).