[(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate

C37H50O10 — CID 71712660

IUPAC[(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate
SMILESCCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@H]([C@@H]1C2(C)C)[C@@H](OO)C(CO)=C[C@]1(O)C(=O)C(C)=C[C@@H]31
InChIInChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)46-37-30(34(37,4)5)28-29(47-44)25(21-38)20-35(42)26(19-22(2)31(35)40)36(28,43)23(3)32(37)45-33(41)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26,28-30,32,38,42-44H,6-11,15,18,21H2,1-5H3/t23-,26-,28+,29+,30-,32-,35-,36+,37-/m1/s1
InChIKeyLJMGPHPBWGVOEW-YGBGHXOCSA-N
MW654.80 g/mol
LogP4.95
Rot. Bonds13

About [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate

[(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate (PubChem CID 71712660) has the molecular formula C37H50O10 and a molecular weight of 654.80 g/mol. Its IUPAC name is [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate.

Molecular Properties

Compound Name[(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate
PubChem CID71712660
Molecular FormulaC37H50O10
Molecular Weight654.80 g/mol
Exact Mass654.34
IUPAC Name[(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate
SMILESCCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@H]([C@@H]1C2(C)C)[C@@H](OO)C(CO)=C[C@]1(O)C(=O)C(C)=C[C@@H]31
InChIInChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)46-37-30(34(37,4)5)28-29(47-44)25(21-38)20-35(42)26(19-22(2)31(35)40)36(28,43)23(3)32(37)45-33(41)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26,28-30,32,38,42-44H,6-11,15,18,21H2,1-5H3/t23-,26-,28+,29+,30-,32-,35-,36+,37-/m1/s1
InChIKeyLJMGPHPBWGVOEW-YGBGHXOCSA-N
XLogP4.95
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.80
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate?
The IUPAC name of [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate (CID 71712660) is [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate.
What is the SMILES notation for [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate?
The canonical SMILES for [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate is CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@H]([C@@H]1C2(C)C)[C@@H](OO)C(CO)=C[C@]1(O)C(=O)C(C)=C[C@@H]31.
What is the InChIKey of [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate?
The InChIKey is LJMGPHPBWGVOEW-YGBGHXOCSA-N. The full InChI is InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)46-37-30(34(37,4)5)28-29(47-44)25(21-38)20-35(42)26(19-22(2)31(35)40)36(28,43)23(3)32(37)45-33(41)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26,28-30,32,38,42-44H,6-11,15,18,21H2,1-5H3/t23-,26-,28+,29+,30-,32-,35-,36+,37-/m1/s1.
What are the key properties of [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate?
[(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate has a molecular weight of 654.80 g/mol, XLogP of 4.95, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate is sourced from PubChem (CID 71712660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).