(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride

C27H46ClNO2 — CID 70587478

About (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride

(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride (PubChem CID 70587478) has the molecular formula C27H46ClNO2 and a molecular weight of 452.12 g/mol. Its IUPAC name is (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride.

Molecular Properties

• Compound Name: (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride
• PubChem CID: 70587478
• Molecular Formula: C27H46ClNO2
• Molecular Weight: 452.12 g/mol
• Exact Mass: 451.32
• IUPAC Name: (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(NC(C)C)C[C@@H]21.Cl
• InChI: InChI=1S/C27H45NO2.ClH/c1-8-9-10-11-14-26(4,5)19-15-23(29)25-21-17-20(28-18(2)3)12-13-22(21)27(6,7)30-24(25)16-19;/h15-16,18,20-22,28-29H,8-14,17H2,1-7H3;1H/t20?,21-,22-;/m1./s1
• InChIKey: HWGPVLJOHHSRIA-XLRMYISISA-N
• XLogP: 7.48
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.12
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride?

The IUPAC name of (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride (CID 70587478) is (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride.

What is the SMILES notation for (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride?

The canonical SMILES for (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(NC(C)C)C[C@@H]21.Cl.

What is the InChIKey of (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride?

The InChIKey is HWGPVLJOHHSRIA-XLRMYISISA-N. The full InChI is InChI=1S/C27H45NO2.ClH/c1-8-9-10-11-14-26(4,5)19-15-23(29)25-21-17-20(28-18(2)3)12-13-22(21)27(6,7)30-24(25)16-19;/h15-16,18,20-22,28-29H,8-14,17H2,1-7H3;1H/t20?,21-,22-;/m1./s1.

What are the key properties of (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride?

(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride has a molecular weight of 452.12 g/mol, XLogP of 7.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride is sourced from PubChem (CID 70587478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).