methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate

C32H52O4 — CID 163067185

About methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate

methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate (PubChem CID 163067185) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
• PubChem CID: 163067185
• Molecular Formula: C32H52O4
• Molecular Weight: 500.76 g/mol
• Exact Mass: 500.39
• IUPAC Name: methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
• SMILES: COC(=O)C12CCC(C)(C)C(C)(O)C1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2
• InChI: InChI=1S/C32H52O4/c1-26(2)16-18-32(25(34)36-9)19-17-29(6)20(24(32)31(26,8)35)10-11-22-28(5)14-13-23(33)27(3,4)21(28)12-15-30(22,29)7/h10,21-24,33,35H,11-19H2,1-9H3
• InChIKey: RPUDXNRQMHOPRI-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.76
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate?

The IUPAC name of methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate (CID 163067185) is methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate.

What is the SMILES notation for methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate?

The canonical SMILES for methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate is COC(=O)C12CCC(C)(C)C(C)(O)C1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2.

What is the InChIKey of methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate?

The InChIKey is RPUDXNRQMHOPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O4/c1-26(2)16-18-32(25(34)36-9)19-17-29(6)20(24(32)31(26,8)35)10-11-22-28(5)14-13-23(33)27(3,4)21(28)12-15-30(22,29)7/h10,21-24,33,35H,11-19H2,1-9H3.

What are the key properties of methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate?

methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate has a molecular weight of 500.76 g/mol, XLogP of 6.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate is sourced from PubChem (CID 163067185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).