[(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate

C27H34O5 — CID 163193314

IUPAC[(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
SMILESCC1=CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@@H]3[C@@H]1O)C2(C)C
InChIInChI=1S/C27H34O5/c1-15-11-12-19-20(26(19,4)5)13-16(2)24(30)27(14-17(3)23(29)21(27)22(15)28)32-25(31)18-9-7-6-8-10-18/h6-11,13,17,19-23,28-29H,12,14H2,1-5H3/b15-11?,16-13+/t17-,19-,20+,21-,22+,23-,27+/m0/s1
InChIKeyLIXVTMWBYCIOIH-YLRNITPZSA-N
MW438.56 g/mol
LogP4.10
Rot. Bonds2

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

[(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate (PubChem CID 163193314) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is [(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
PubChem CID163193314
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name[(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
SMILESCC1=CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@@H]3[C@@H]1O)C2(C)C
InChIInChI=1S/C27H34O5/c1-15-11-12-19-20(26(19,4)5)13-16(2)24(30)27(14-17(3)23(29)21(27)22(15)28)32-25(31)18-9-7-6-8-10-18/h6-11,13,17,19-23,28-29H,12,14H2,1-5H3/b15-11?,16-13+/t17-,19-,20+,21-,22+,23-,27+/m0/s1
InChIKeyLIXVTMWBYCIOIH-YLRNITPZSA-N
XLogP4.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate with MolForge

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Related Compounds

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[(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
CID 162818484
[1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
CID 171329299
[(1R,3Z,5R,7S,9Z,11R,12R,13S,14S)-1,11-diacetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
CID 134715231
[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
CID 163035949
[(1R,3E,5R,7S,11R,12R,13S,14S)-11,13-dihydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-1-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
CID 91666330
[(1R,3E,5S,7S,11R,12R,13S,14S)-11,13-dihydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-1-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
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[(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
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[(1R,9R,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate?
The IUPAC name of [(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate (CID 163193314) is [(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate.
What is the SMILES notation for [(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate?
The canonical SMILES for [(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate is CC1=CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(=O)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,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate?
The InChIKey is LIXVTMWBYCIOIH-YLRNITPZSA-N. The full InChI is InChI=1S/C27H34O5/c1-15-11-12-19-20(26(19,4)5)13-16(2)24(30)27(14-17(3)23(29)21(27)22(15)28)32-25(31)18-9-7-6-8-10-18/h6-11,13,17,19-23,28-29H,12,14H2,1-5H3/b15-11?,16-13+/t17-,19-,20+,21-,22+,23-,27+/m0/s1.
What are the key properties of [(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate?
[(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate has a molecular weight of 438.56 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate is sourced from PubChem (CID 163193314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).