(10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate

C31H38O7 — CID 163002649

About (10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate

(10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate (PubChem CID 163002649) has the molecular formula C31H38O7 and a molecular weight of 522.64 g/mol. Its IUPAC name is (10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: (10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
• PubChem CID: 163002649
• Molecular Formula: C31H38O7
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.26
• IUPAC Name: (10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
• SMILES: C=C1C(OC(=O)C=Cc2ccccc2)CCC2(C)C(O)C(OC(C)=O)C3=C(C)C(=O)CC(C(O)C12)C3(C)C
• InChI: InChI=1S/C31H38O7/c1-17-22(33)16-21-27(35)25-18(2)23(38-24(34)13-12-20-10-8-7-9-11-20)14-15-31(25,6)29(36)28(37-19(3)32)26(17)30(21,4)5/h7-13,21,23,25,27-29,35-36H,2,14-16H2,1,3-6H3
• InChIKey: NANXAPZIPRYMKP-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate?

The IUPAC name of (10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate (CID 163002649) is (10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate.

What is the SMILES notation for (10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate?

The canonical SMILES for (10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate is C=C1C(OC(=O)C=Cc2ccccc2)CCC2(C)C(O)C(OC(C)=O)C3=C(C)C(=O)CC(C(O)C12)C3(C)C.

What is the InChIKey of (10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate?

The InChIKey is NANXAPZIPRYMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O7/c1-17-22(33)16-21-27(35)25-18(2)23(38-24(34)13-12-20-10-8-7-9-11-20)14-15-31(25,6)29(36)28(37-19(3)32)26(17)30(21,4)5/h7-13,21,23,25,27-29,35-36H,2,14-16H2,1,3-6H3.

What are the key properties of (10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate?

(10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate has a molecular weight of 522.64 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate is sourced from PubChem (CID 163002649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).