[(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate

C31H38O7 — CID 146158132

About [(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate

[(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate (PubChem CID 146158132) has the molecular formula C31H38O7 and a molecular weight of 522.64 g/mol. Its IUPAC name is [(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate.

Molecular Properties

• Compound Name: [(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
• PubChem CID: 146158132
• Molecular Formula: C31H38O7
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.26
• IUPAC Name: [(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
• SMILES: C=C1CCC2C(C=C(C)C(=O)[C@@]3(OC(C)=O)CC(C)C(OC(=O)c4ccccc4)C3C1OC(C)=O)C2(C)C
• InChI: InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/t19?,23?,24?,25?,26?,27?,31-/m1/s1
• InChIKey: JPYYWXPAHJBKJX-CLYFGEOBSA-N
• XLogP: 5.24
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate?

The IUPAC name of [(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate (CID 146158132) is [(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate.

What is the SMILES notation for [(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate?

The canonical SMILES for [(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate is C=C1CCC2C(C=C(C)C(=O)[C@@]3(OC(C)=O)CC(C)C(OC(=O)c4ccccc4)C3C1OC(C)=O)C2(C)C.

What is the InChIKey of [(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate?

The InChIKey is JPYYWXPAHJBKJX-CLYFGEOBSA-N. The full InChI is InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/t19?,23?,24?,25?,26?,27?,31-/m1/s1.

What are the key properties of [(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate?

[(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate has a molecular weight of 522.64 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate is sourced from PubChem (CID 146158132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).