[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate

C31H38O6 — CID 155555417

IUPAC[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)/C=C/c3ccccc3)[C@@H]1/C=C(/CO)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C
InChIInChI=1S/C31H38O6/c1-19-15-25-24(30(25,4)5)13-11-23(18-32)16-26-28(20(2)17-31(26,29(19)35)37-21(3)33)36-27(34)14-12-22-9-7-6-8-10-22/h6-10,12,14-16,20,24-26,28,32H,11,13,17-18H2,1-5H3/b14-12+,19-15+,23-16+/t20-,24-,25+,26-,28-,31+/m0/s1
InChIKeyIZVVCHSPUYTJEM-SRYMNTBJSA-N
MW506.64 g/mol
LogP5.07
Rot. Bonds5

About [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate

[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate (PubChem CID 155555417) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
PubChem CID155555417
Molecular FormulaC31H38O6
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)/C=C/c3ccccc3)[C@@H]1/C=C(/CO)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C
InChIInChI=1S/C31H38O6/c1-19-15-25-24(30(25,4)5)13-11-23(18-32)16-26-28(20(2)17-31(26,29(19)35)37-21(3)33)36-27(34)14-12-22-9-7-6-8-10-22/h6-10,12,14-16,20,24-26,28,32H,11,13,17-18H2,1-5H3/b14-12+,19-15+,23-16+/t20-,24-,25+,26-,28-,31+/m0/s1
InChIKeyIZVVCHSPUYTJEM-SRYMNTBJSA-N
XLogP5.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
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,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate (CID 155555417) is [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate is CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)/C=C/c3ccccc3)[C@@H]1/C=C(/CO)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C.
What is the InChIKey of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate?
The InChIKey is IZVVCHSPUYTJEM-SRYMNTBJSA-N. The full InChI is InChI=1S/C31H38O6/c1-19-15-25-24(30(25,4)5)13-11-23(18-32)16-26-28(20(2)17-31(26,29(19)35)37-21(3)33)36-27(34)14-12-22-9-7-6-8-10-22/h6-10,12,14-16,20,24-26,28,32H,11,13,17-18H2,1-5H3/b14-12+,19-15+,23-16+/t20-,24-,25+,26-,28-,31+/m0/s1.
What are the key properties of [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate?
[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate has a molecular weight of 506.64 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 155555417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).