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

C29H36O6 — CID 10696094

IUPAC[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](O)[C@H](O)C3=C(C)C(=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C
InChIInChI=1S/C29H36O6/c1-16-20(30)15-19-25(32)24-17(2)21(35-22(31)12-11-18-9-7-6-8-10-18)13-14-29(24,5)27(34)26(33)23(16)28(19,3)4/h6-12,19,21,24-27,32-34H,2,13-15H2,1,3-5H3/b12-11+/t19-,21-,24-,25+,26+,27-,29+/m0/s1
InChIKeyOFMCNWVMMIJDPE-UMOQMHEWSA-N
MW480.60 g/mol
LogP3.61
Rot. Bonds3

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

[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate (PubChem CID 10696094) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
PubChem CID10696094
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](O)[C@H](O)C3=C(C)C(=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C
InChIInChI=1S/C29H36O6/c1-16-20(30)15-19-25(32)24-17(2)21(35-22(31)12-11-18-9-7-6-8-10-18)13-14-29(24,5)27(34)26(33)23(16)28(19,3)4/h6-12,19,21,24-27,32-34H,2,13-15H2,1,3-5H3/b12-11+/t19-,21-,24-,25+,26+,27-,29+/m0/s1
InChIKeyOFMCNWVMMIJDPE-UMOQMHEWSA-N
XLogP3.61
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate (CID 10696094) is [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate is C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](O)[C@H](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,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
The InChIKey is OFMCNWVMMIJDPE-UMOQMHEWSA-N. The full InChI is InChI=1S/C29H36O6/c1-16-20(30)15-19-25(32)24-17(2)21(35-22(31)12-11-18-9-7-6-8-10-18)13-14-29(24,5)27(34)26(33)23(16)28(19,3)4/h6-12,19,21,24-27,32-34H,2,13-15H2,1,3-5H3/b12-11+/t19-,21-,24-,25+,26+,27-,29+/m0/s1.
What are the key properties of [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate has a molecular weight of 480.60 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 10696094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).