[(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate

C29H36O6 — CID 163187500

IUPAC[(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate
SMILESC/C1=C/C[C@H]2[C@@H](/C=C(\CO)C(=O)[C@@]3(OC(=O)/C=C/c4ccccc4)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C
InChIInChI=1S/C29H36O6/c1-17-10-12-21-22(28(21,3)4)14-20(16-30)27(34)29(15-18(2)26(33)24(29)25(17)32)35-23(31)13-11-19-8-6-5-7-9-19/h5-11,13-14,18,21-22,24-26,30,32-33H,12,15-16H2,1-4H3/b13-11+,17-10-,20-14+/t18-,21-,22+,24-,25-,26-,29+/m0/s1
InChIKeyCGOUETXUJGEGNX-SQTZSBTDSA-N
MW480.60 g/mol
LogP3.47
Rot. Bonds4

About [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate

[(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate (PubChem CID 163187500) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate
PubChem CID163187500
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name[(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate
SMILESC/C1=C/C[C@H]2[C@@H](/C=C(\CO)C(=O)[C@@]3(OC(=O)/C=C/c4ccccc4)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C
InChIInChI=1S/C29H36O6/c1-17-10-12-21-22(28(21,3)4)14-20(16-30)27(34)29(15-18(2)26(33)24(29)25(17)32)35-23(31)13-11-19-8-6-5-7-9-19/h5-11,13-14,18,21-22,24-26,30,32-33H,12,15-16H2,1-4H3/b13-11+,17-10-,20-14+/t18-,21-,22+,24-,25-,26-,29+/m0/s1
InChIKeyCGOUETXUJGEGNX-SQTZSBTDSA-N
XLogP3.47
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.47
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,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-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,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate (CID 163187500) is [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate is C/C1=C/C[C@H]2[C@@H](/C=C(\CO)C(=O)[C@@]3(OC(=O)/C=C/c4ccccc4)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C.
What is the InChIKey of [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate?
The InChIKey is CGOUETXUJGEGNX-SQTZSBTDSA-N. The full InChI is InChI=1S/C29H36O6/c1-17-10-12-21-22(28(21,3)4)14-20(16-30)27(34)29(15-18(2)26(33)24(29)25(17)32)35-23(31)13-11-19-8-6-5-7-9-19/h5-11,13-14,18,21-22,24-26,30,32-33H,12,15-16H2,1-4H3/b13-11+,17-10-,20-14+/t18-,21-,22+,24-,25-,26-,29+/m0/s1.
What are the key properties of [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate?
[(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate has a molecular weight of 480.60 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 163187500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).