[(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate

C31H38O8 — CID 163035600

About [(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate

[(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate (PubChem CID 163035600) has the molecular formula C31H38O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is [(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate
• PubChem CID: 163035600
• Molecular Formula: C31H38O8
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.26
• IUPAC Name: [(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate
• SMILES: C=C1[C@@H](OC(=O)/C=C\c2ccccc2)C[C@@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C
• InChI: InChI=1S/C31H38O8/c1-16-21(33)14-20-27(36)25-17(2)22(39-24(35)13-12-19-10-8-7-9-11-19)15-23(34)31(25,6)29(37)28(38-18(3)32)26(16)30(20,4)5/h7-13,20,22-23,25,27-29,34,36-37H,2,14-15H2,1,3-6H3/b13-12-/t20-,22-,23+,25-,27+,28+,29-,31+/m0/s1
• InChIKey: LACLKGVXIBAENI-RLZSPLHZSA-N
• XLogP: 3.15
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate?

The IUPAC name of [(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate (CID 163035600) is [(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate?

The canonical SMILES for [(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate is C=C1[C@@H](OC(=O)/C=C\c2ccccc2)C[C@@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C.

What is the InChIKey of [(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate?

The InChIKey is LACLKGVXIBAENI-RLZSPLHZSA-N. The full InChI is InChI=1S/C31H38O8/c1-16-21(33)14-20-27(36)25-17(2)22(39-24(35)13-12-19-10-8-7-9-11-19)15-23(34)31(25,6)29(37)28(38-18(3)32)26(16)30(20,4)5/h7-13,20,22-23,25,27-29,34,36-37H,2,14-15H2,1,3-6H3/b13-12-/t20-,22-,23+,25-,27+,28+,29-,31+/m0/s1.

What are the key properties of [(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate?

[(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate has a molecular weight of 538.64 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 163035600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).