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

C30H44O4 — CID 158692436

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

1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone (PubChem CID 158692436) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone.

Molecular Properties

• Compound Name: 1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone
• PubChem CID: 158692436
• Molecular Formula: C30H44O4
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.32
• IUPAC Name: 1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)CC3CC(O)C3)C[C@@H]21
• InChI: InChI=1S/C30H44O4/c1-6-7-8-9-12-29(2,3)21-17-26(33)28-23-16-20(25(32)15-19-13-22(31)14-19)10-11-24(23)30(4,5)34-27(28)18-21/h10,17-19,22-24,31,33H,6-9,11-16H2,1-5H3/t19?,22?,23-,24-/m1/s1
• InChIKey: WWNUJTDWTGQBDM-BBRMBMBUSA-N
• XLogP: 6.96
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
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 1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone?

The IUPAC name of 1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone (CID 158692436) is 1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone.

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

The canonical SMILES for 1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)CC3CC(O)C3)C[C@@H]21.

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

The InChIKey is WWNUJTDWTGQBDM-BBRMBMBUSA-N. The full InChI is InChI=1S/C30H44O4/c1-6-7-8-9-12-29(2,3)21-17-26(33)28-23-16-20(25(32)15-19-13-22(31)14-19)10-11-24(23)30(4,5)34-27(28)18-21/h10,17-19,22-24,31,33H,6-9,11-16H2,1-5H3/t19?,22?,23-,24-/m1/s1.

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

1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone has a molecular weight of 468.68 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone is sourced from PubChem (CID 158692436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).