(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate

C31H41NO4 — CID 163764756

About (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate

(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate (PubChem CID 163764756) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate.

Molecular Properties

• Compound Name: (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate
• PubChem CID: 163764756
• Molecular Formula: C31H41NO4
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.30
• IUPAC Name: (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate
• SMILES: CCCCCc1cc(OC(=O)CCCc2ccc(NO)cc2)c2c(c1)OC(C)(C)C1CCC(C)=CC21
• InChI: InChI=1S/C31H41NO4/c1-5-6-7-9-23-19-27(35-29(33)11-8-10-22-13-15-24(32-34)16-14-22)30-25-18-21(2)12-17-26(25)31(3,4)36-28(30)20-23/h13-16,18-20,25-26,32,34H,5-12,17H2,1-4H3
• InChIKey: MBHAHWLUABJHMH-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	7.76
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate?

The IUPAC name of (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate (CID 163764756) is (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate.

What is the SMILES notation for (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate?

The canonical SMILES for (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate is CCCCCc1cc(OC(=O)CCCc2ccc(NO)cc2)c2c(c1)OC(C)(C)C1CCC(C)=CC21.

What is the InChIKey of (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate?

The InChIKey is MBHAHWLUABJHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO4/c1-5-6-7-9-23-19-27(35-29(33)11-8-10-22-13-15-24(32-34)16-14-22)30-25-18-21(2)12-17-26(25)31(3,4)36-28(30)20-23/h13-16,18-20,25-26,32,34H,5-12,17H2,1-4H3.

What are the key properties of (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate?

(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate has a molecular weight of 491.67 g/mol, XLogP of 7.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate is sourced from PubChem (CID 163764756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).