[(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate

C29H34O6 — CID 10435207

IUPAC[(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
SMILESCC(=O)O[C@@H]1C(C)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(=O)c4ccccc4)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C29H34O6/c1-15-12-20-22-21(27(22,5)6)13-17(3)28(23(20)31)14-16(2)25(29(28,33)24(15)34-18(4)30)35-26(32)19-10-8-7-9-11-19/h7-12,14,17,20-22,24-25,33H,13H2,1-6H3/t17-,20+,21-,22+,24-,25+,28+,29+/m1/s1
InChIKeyFXISXCYGAICATP-IMNYCCSCSA-N
MW478.59 g/mol
LogP4.28
Rot. Bonds3

About [(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate

[(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate (PubChem CID 10435207) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is [(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
PubChem CID10435207
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Name[(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
SMILESCC(=O)O[C@@H]1C(C)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(=O)c4ccccc4)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C29H34O6/c1-15-12-20-22-21(27(22,5)6)13-17(3)28(23(20)31)14-16(2)25(29(28,33)24(15)34-18(4)30)35-26(32)19-10-8-7-9-11-19/h7-12,14,17,20-22,24-25,33H,13H2,1-6H3/t17-,20+,21-,22+,24-,25+,28+,29+/m1/s1
InChIKeyFXISXCYGAICATP-IMNYCCSCSA-N
XLogP4.28
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate with MolForge

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Related Compounds

[(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
CID 102170523
[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate
CID 130293813
(5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl) 2-methylbut-2-enoate
CID 77389706
[(1S,4S,5R,6R,9R,10R,12R,14R)-4,5-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylbut-2-enoate
CID 121231384
[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate
CID 58470972
[(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate
CID 173382925
[(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 1-methyl-4-phenylpyrazole-5-carboxylate
CID 118441116
[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylbut-2-enoate
CID 171320151
[(4S,5S,6R,10S,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
CID 154730629
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate;methane
CID 159296526
[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1,2-benzoxazole-3-carboxylate
CID 130235161
[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 130235204

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate?
The IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate (CID 10435207) is [(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate.
What is the SMILES notation for [(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate?
The canonical SMILES for [(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate is CC(=O)O[C@@H]1C(C)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(=O)c4ccccc4)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of [(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate?
The InChIKey is FXISXCYGAICATP-IMNYCCSCSA-N. The full InChI is InChI=1S/C29H34O6/c1-15-12-20-22-21(27(22,5)6)13-17(3)28(23(20)31)14-16(2)25(29(28,33)24(15)34-18(4)30)35-26(32)19-10-8-7-9-11-19/h7-12,14,17,20-22,24-25,33H,13H2,1-6H3/t17-,20+,21-,22+,24-,25+,28+,29+/m1/s1.
What are the key properties of [(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate?
[(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate has a molecular weight of 478.59 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate is sourced from PubChem (CID 10435207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).