(2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol

C28H50O — CID 70658335

About (2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol

(2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol (PubChem CID 70658335) has the molecular formula C28H50O and a molecular weight of 402.71 g/mol. Its IUPAC name is (2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

• Compound Name: (2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
• PubChem CID: 70658335
• Molecular Formula: C28H50O
• Molecular Weight: 402.71 g/mol
• Exact Mass: 402.39
• IUPAC Name: (2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
• SMILES: CCC[C@@]1(C)C(C2CC=C3C[C@@H](O)CC[C@]3(C)C2)CC[C@@H]1C(C)CCCC(C)C
• InChI: InChI=1S/C28H50O/c1-7-16-28(6)25(21(4)10-8-9-20(2)3)13-14-26(28)22-11-12-23-18-24(29)15-17-27(23,5)19-22/h12,20-22,24-26,29H,7-11,13-19H2,1-6H3/t21?,22?,24-,25+,26?,27+,28+/m0/s1
• InChIKey: DVZVOXNJJKIZJD-AILJYLHDSA-N
• XLogP: 8.17
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.71
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?

The IUPAC name of (2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol (CID 70658335) is (2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol.

What is the SMILES notation for (2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?

The canonical SMILES for (2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol is CCC[C@@]1(C)C(C2CC=C3C[C@@H](O)CC[C@]3(C)C2)CC[C@@H]1C(C)CCCC(C)C.

What is the InChIKey of (2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?

The InChIKey is DVZVOXNJJKIZJD-AILJYLHDSA-N. The full InChI is InChI=1S/C28H50O/c1-7-16-28(6)25(21(4)10-8-9-20(2)3)13-14-26(28)22-11-12-23-18-24(29)15-17-27(23,5)19-22/h12,20-22,24-26,29H,7-11,13-19H2,1-6H3/t21?,22?,24-,25+,26?,27+,28+/m0/s1.

What are the key properties of (2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol?

(2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol has a molecular weight of 402.71 g/mol, XLogP of 8.17, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 70658335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).