3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide

C23H31N2O4- — CID 156672787

About 3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide

3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide (PubChem CID 156672787) has the molecular formula C23H31N2O4- and a molecular weight of 399.51 g/mol. Its IUPAC name is 3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide.

Molecular Properties

• Compound Name: 3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide
• PubChem CID: 156672787
• Molecular Formula: C23H31N2O4-
• Molecular Weight: 399.51 g/mol
• Exact Mass: 399.23
• IUPAC Name: 3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide
• SMILES: CC1=CCC2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCN=[N-])cc1OC2(C)C
• InChI: InChI=1S/C23H31N2O4/c1-14-7-8-17-16(11-14)20-18(26)12-15(13-19(20)29-23(17,4)5)22(2,3)21(27)28-10-6-9-25-24/h7,12-13,16-17,26H,6,8-11H2,1-5H3/q-1/t16-,17?/m1/s1
• InChIKey: UPNYUCFCYZAMLC-TZHYSIJRSA-N
• XLogP: 5.24
• TPSA: 90.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide?

The IUPAC name of 3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide (CID 156672787) is 3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide.

What is the SMILES notation for 3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide?

The canonical SMILES for 3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide is CC1=CCC2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCN=[N-])cc1OC2(C)C.

What is the InChIKey of 3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide?

The InChIKey is UPNYUCFCYZAMLC-TZHYSIJRSA-N. The full InChI is InChI=1S/C23H31N2O4/c1-14-7-8-17-16(11-14)20-18(26)12-15(13-19(20)29-23(17,4)5)22(2,3)21(27)28-10-6-9-25-24/h7,12-13,16-17,26H,6,8-11H2,1-5H3/q-1/t16-,17?/m1/s1.

What are the key properties of 3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide?

3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide has a molecular weight of 399.51 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide is sourced from PubChem (CID 156672787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).