(6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide

C29H45NO4 — CID 153371254

About (6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide

(6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide (PubChem CID 153371254) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is (6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
• PubChem CID: 153371254
• Molecular Formula: C29H45NO4
• Molecular Weight: 471.68 g/mol
• Exact Mass: 471.33
• IUPAC Name: (6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)NC(C)CCO)C[C@@H]21
• InChI: InChI=1S/C29H45NO4/c1-7-8-9-10-14-28(3,4)21-17-24(32)26-22-16-20(27(33)30-19(2)13-15-31)11-12-23(22)29(5,6)34-25(26)18-21/h11,17-19,22-23,31-32H,7-10,12-16H2,1-6H3,(H,30,33)/t19?,22-,23-/m1/s1
• InChIKey: CHZQFOUPYREJNK-QENMJEOYSA-N
• XLogP: 6.12
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.68
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
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)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?

The IUPAC name of (6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide (CID 153371254) is (6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide.

What is the SMILES notation for (6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?

The canonical SMILES for (6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)NC(C)CCO)C[C@@H]21.

What is the InChIKey of (6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?

The InChIKey is CHZQFOUPYREJNK-QENMJEOYSA-N. The full InChI is InChI=1S/C29H45NO4/c1-7-8-9-10-14-28(3,4)21-17-24(32)26-22-16-20(27(33)30-19(2)13-15-31)11-12-23(22)29(5,6)34-25(26)18-21/h11,17-19,22-23,31-32H,7-10,12-16H2,1-6H3,(H,30,33)/t19?,22-,23-/m1/s1.

What are the key properties of (6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?

(6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide has a molecular weight of 471.68 g/mol, XLogP of 6.12, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide is sourced from PubChem (CID 153371254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).