[(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

C29H36O6 — CID 171129643

IUPAC[(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
SMILESCC(=O)O[C@@H]1CC2C(C=C(C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3C=C1C)C2(C)C
InChIInChI=1S/C29H36O6/c1-16-12-23-25(35-27(32)20-10-8-7-9-11-20)18(3)15-29(23,33)26(31)17(2)13-21-22(28(21,5)6)14-24(16)34-19(4)30/h7-13,18,21-25,33H,14-15H2,1-6H3/t18-,21?,22?,23?,24-,25+,29-/m1/s1
InChIKeyWTURHHSEHGCTBS-SLNQVXJBSA-N
MW480.60 g/mol
LogP4.67
Rot. Bonds3

About [(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

[(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 (PubChem CID 171129643) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171129643
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1CC2C(C=C(C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3C=C1C)C2(C)C
InChIInChI=1S/C29H36O6/c1-16-12-23-25(35-27(32)20-10-8-7-9-11-20)18(3)15-29(23,33)26(31)17(2)13-21-22(28(21,5)6)14-24(16)34-19(4)30/h7-13,18,21-25,33H,14-15H2,1-6H3/t18-,21?,22?,23?,24-,25+,29-/m1/s1
InChIKeyWTURHHSEHGCTBS-SLNQVXJBSA-N
XLogP4.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1R,3Z,5R,7R,9R,10Z,12S,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
CID 162963652
[(1R,2R,3aR,5E,9R,11R,12E,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
CID 162873630
[(1S,2S,3aR,9R,11R,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
CID 162873632
[(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
CID 162924501
[(1R,3E,5R,7S,9S,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-4-carboxylate
CID 155539877
[(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] benzoate
CID 53355692
[(1R,2R,3aR,4R,5R,6Z,9R,11R,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163188757
[(1S,2S,3aR,4R,5S,6E,9R,11R,12E,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 25022483
[(1S,2S,3aR,4R,5S,9R,11R,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 162927845
(13-acetyloxy-11-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl) benzoate
CID 75995935
[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
[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
CID 11757989

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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 (CID 171129643) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1CC2C(C=C(C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3C=C1C)C2(C)C.
What is the InChIKey of [(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?
The InChIKey is WTURHHSEHGCTBS-SLNQVXJBSA-N. The full InChI is InChI=1S/C29H36O6/c1-16-12-23-25(35-27(32)20-10-8-7-9-11-20)18(3)15-29(23,33)26(31)17(2)13-21-22(28(21,5)6)14-24(16)34-19(4)30/h7-13,18,21-25,33H,14-15H2,1-6H3/t18-,21?,22?,23?,24-,25+,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 480.60 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171129643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).