(4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one

C29H44O5 — CID 158219175

About (4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one

(4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one (PubChem CID 158219175) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one.

Molecular Properties

• Compound Name: (4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one
• PubChem CID: 158219175
• Molecular Formula: C29H44O5
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.32
• IUPAC Name: (4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)CC[C@H](O)CO)C[C@@H]21
• InChI: InChI=1S/C29H44O5/c1-6-7-8-9-14-28(2,3)20-16-25(33)27-22-15-19(24(32)13-11-21(31)18-30)10-12-23(22)29(4,5)34-26(27)17-20/h10,16-17,21-23,30-31,33H,6-9,11-15,18H2,1-5H3/t21-,22+,23+/m0/s1
• InChIKey: HKTMBFRWPSDFNE-YTFSRNRJSA-N
• XLogP: 5.93
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one?

The IUPAC name of (4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one (CID 158219175) is (4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one.

What is the SMILES notation for (4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one?

The canonical SMILES for (4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)CC[C@H](O)CO)C[C@@H]21.

What is the InChIKey of (4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one?

The InChIKey is HKTMBFRWPSDFNE-YTFSRNRJSA-N. The full InChI is InChI=1S/C29H44O5/c1-6-7-8-9-14-28(2,3)20-16-25(33)27-22-15-19(24(32)13-11-21(31)18-30)10-12-23(22)29(4,5)34-26(27)17-20/h10,16-17,21-23,30-31,33H,6-9,11-15,18H2,1-5H3/t21-,22+,23+/m0/s1.

What are the key properties of (4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one?

(4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one has a molecular weight of 472.67 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one is sourced from PubChem (CID 158219175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).