(6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C28H42O4S — CID 158667384

About (6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

(6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 158667384) has the molecular formula C28H42O4S and a molecular weight of 474.71 g/mol. Its IUPAC name is (6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: (6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
• PubChem CID: 158667384
• Molecular Formula: C28H42O4S
• Molecular Weight: 474.71 g/mol
• Exact Mass: 474.28
• IUPAC Name: (6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(S(=O)(=O)CC3CC3)C[C@@H]21
• InChI: InChI=1S/C28H42O4S/c1-6-7-8-9-14-27(2,3)20-15-24(29)26-22-17-21(33(30,31)18-19-10-11-19)12-13-23(22)28(4,5)32-25(26)16-20/h12,15-16,19,22-23,29H,6-11,13-14,17-18H2,1-5H3/t22-,23-/m1/s1
• InChIKey: IDNLJBDCKRWACB-DHIUTWEWSA-N
• XLogP: 7.01
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.71
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?

The IUPAC name of (6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 158667384) is (6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

What is the SMILES notation for (6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?

The canonical SMILES for (6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(S(=O)(=O)CC3CC3)C[C@@H]21.

What is the InChIKey of (6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?

The InChIKey is IDNLJBDCKRWACB-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H42O4S/c1-6-7-8-9-14-27(2,3)20-15-24(29)26-22-17-21(33(30,31)18-19-10-11-19)12-13-23(22)28(4,5)32-25(26)16-20/h12,15-16,19,22-23,29H,6-11,13-14,17-18H2,1-5H3/t22-,23-/m1/s1.

What are the key properties of (6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?

(6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 474.71 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 158667384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).