4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid

C29H42O6 — CID 100998772

About 4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid

4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid (PubChem CID 100998772) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is 4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 100998772
• Molecular Formula: C29H42O6
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.30
• IUPAC Name: 4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(COC(=O)CCC(=O)O)C[C@H]21
• InChI: InChI=1S/C29H42O6/c1-6-7-8-9-14-28(2,3)20-16-23(30)27-21-15-19(18-34-26(33)13-12-25(31)32)10-11-22(21)29(4,5)35-24(27)17-20/h10,16-17,21-22,30H,6-9,11-15,18H2,1-5H3,(H,31,32)/t21-,22-/m0/s1
• InChIKey: SOKPEPFAPHUVLJ-VXKWHMMOSA-N
• XLogP: 6.64
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid (CID 100998772) is 4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(COC(=O)CCC(=O)O)C[C@H]21.

What is the InChIKey of 4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid?

The InChIKey is SOKPEPFAPHUVLJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H42O6/c1-6-7-8-9-14-28(2,3)20-16-23(30)27-21-15-19(18-34-26(33)13-12-25(31)32)10-11-22(21)29(4,5)35-24(27)17-20/h10,16-17,21-22,30H,6-9,11-15,18H2,1-5H3,(H,31,32)/t21-,22-/m0/s1.

What are the key properties of 4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid?

4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 486.65 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 100998772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).