[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C32H51NO6 — CID 54093429

About [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 54093429) has the molecular formula C32H51NO6 and a molecular weight of 545.76 g/mol. Its IUPAC name is [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• PubChem CID: 54093429
• Molecular Formula: C32H51NO6
• Molecular Weight: 545.76 g/mol
• Exact Mass: 545.37
• IUPAC Name: [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(COC(=O)CNC(=O)OC(C)(C)C)CC21
• InChI: InChI=1S/C32H51NO6/c1-9-10-11-12-15-31(5,6)22-17-25(34)28-23-16-21(13-14-24(23)32(7,8)38-26(28)18-22)20-37-27(35)19-33-29(36)39-30(2,3)4/h17-18,21,23-24,34H,9-16,19-20H2,1-8H3,(H,33,36)
• InChIKey: MVLMINPLKYURAN-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.76
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The IUPAC name of [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 54093429) is [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

What is the SMILES notation for [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The canonical SMILES for [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(COC(=O)CNC(=O)OC(C)(C)C)CC21.

What is the InChIKey of [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is MVLMINPLKYURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO6/c1-9-10-11-12-15-31(5,6)22-17-25(34)28-23-16-21(13-14-24(23)32(7,8)38-26(28)18-22)20-37-27(35)19-33-29(36)39-30(2,3)4/h17-18,21,23-24,34H,9-16,19-20H2,1-8H3,(H,33,36).

What are the key properties of [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 545.76 g/mol, XLogP of 7.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 54093429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).