[(1R,3E,5R,7S,9R,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] benzoate

C38H42O9 — CID 10627939

IUPAC[(1R,3E,5R,7S,9R,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] benzoate
SMILESC=C1[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C38H42O9/c1-21-18-28-29(37(28,6)7)19-30(45-35(42)26-14-10-8-11-15-26)23(3)33(44-24(4)39)31-32(46-36(43)27-16-12-9-13-17-27)22(2)20-38(31,34(21)41)47-25(5)40/h8-18,22,28-33H,3,19-20H2,1-2,4-7H3/b21-18+/t22-,28+,29-,30+,31+,32-,33-,38+/m0/s1
InChIKeyAFRGWGGHJYMSDU-LVFBPYTJSA-N
MW642.75 g/mol
LogP6.07
Rot. Bonds6

About [(1R,3E,5R,7S,9R,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] benzoate

[(1R,3E,5R,7S,9R,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] benzoate (PubChem CID 10627939) has the molecular formula C38H42O9 and a molecular weight of 642.75 g/mol. Its IUPAC name is [(1R,3E,5R,7S,9R,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] benzoate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,9R,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] benzoate
PubChem CID10627939
Molecular FormulaC38H42O9
Molecular Weight642.75 g/mol
Exact Mass642.28
IUPAC Name[(1R,3E,5R,7S,9R,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] benzoate
SMILESC=C1[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C38H42O9/c1-21-18-28-29(37(28,6)7)19-30(45-35(42)26-14-10-8-11-15-26)23(3)33(44-24(4)39)31-32(46-36(43)27-16-12-9-13-17-27)22(2)20-38(31,34(21)41)47-25(5)40/h8-18,22,28-33H,3,19-20H2,1-2,4-7H3/b21-18+/t22-,28+,29-,30+,31+,32-,33-,38+/m0/s1
InChIKeyAFRGWGGHJYMSDU-LVFBPYTJSA-N
XLogP6.07
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3E,5R,7S,9R,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] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5R,7S,9R,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] benzoate?
The IUPAC name of [(1R,3E,5R,7S,9R,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] benzoate (CID 10627939) is [(1R,3E,5R,7S,9R,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] benzoate.
What is the SMILES notation for [(1R,3E,5R,7S,9R,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] benzoate?
The canonical SMILES for [(1R,3E,5R,7S,9R,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] benzoate is C=C1[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C.
What is the InChIKey of [(1R,3E,5R,7S,9R,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] benzoate?
The InChIKey is AFRGWGGHJYMSDU-LVFBPYTJSA-N. The full InChI is InChI=1S/C38H42O9/c1-21-18-28-29(37(28,6)7)19-30(45-35(42)26-14-10-8-11-15-26)23(3)33(44-24(4)39)31-32(46-36(43)27-16-12-9-13-17-27)22(2)20-38(31,34(21)41)47-25(5)40/h8-18,22,28-33H,3,19-20H2,1-2,4-7H3/b21-18+/t22-,28+,29-,30+,31+,32-,33-,38+/m0/s1.
What are the key properties of [(1R,3E,5R,7S,9R,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] benzoate?
[(1R,3E,5R,7S,9R,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] benzoate has a molecular weight of 642.75 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7S,9R,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] benzoate is sourced from PubChem (CID 10627939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).