[(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate

C35H46O8 — CID 46886773

IUPAC[(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
SMILESCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)C[C@H]1OC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C35H46O8/c1-5-6-7-8-9-13-16-28(37)43-35-27(42-31(39)24-14-11-10-12-15-24)20-33(40)25(29(35)32(35,3)4)18-23(21-36)19-34(41)26(33)17-22(2)30(34)38/h10-12,14-15,17-18,25-27,29,36,40-41H,5-9,13,16,19-21H2,1-4H3/t25-,26-,27+,29+,33+,34+,35-/m0/s1
InChIKeyXCZMBPWIQJRZDE-VSHBPWGQSA-N
MW594.75 g/mol
LogP4.85
Rot. Bonds11

About [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate

[(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate (PubChem CID 46886773) has the molecular formula C35H46O8 and a molecular weight of 594.75 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate.

Molecular Properties

Compound Name[(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
PubChem CID46886773
Molecular FormulaC35H46O8
Molecular Weight594.75 g/mol
Exact Mass594.32
IUPAC Name[(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
SMILESCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)C[C@H]1OC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C35H46O8/c1-5-6-7-8-9-13-16-28(37)43-35-27(42-31(39)24-14-11-10-12-15-24)20-33(40)25(29(35)32(35,3)4)18-23(21-36)19-34(41)26(33)17-22(2)30(34)38/h10-12,14-15,17-18,25-27,29,36,40-41H,5-9,13,16,19-21H2,1-4H3/t25-,26-,27+,29+,33+,34+,35-/m0/s1
InChIKeyXCZMBPWIQJRZDE-VSHBPWGQSA-N
XLogP4.85
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.75
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The IUPAC name of [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate (CID 46886773) is [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate.
What is the SMILES notation for [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The canonical SMILES for [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate is CCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)C[C@H]1OC(=O)c1ccccc1)C2(C)C.
What is the InChIKey of [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The InChIKey is XCZMBPWIQJRZDE-VSHBPWGQSA-N. The full InChI is InChI=1S/C35H46O8/c1-5-6-7-8-9-13-16-28(37)43-35-27(42-31(39)24-14-11-10-12-15-24)20-33(40)25(29(35)32(35,3)4)18-23(21-36)19-34(41)26(33)17-22(2)30(34)38/h10-12,14-15,17-18,25-27,29,36,40-41H,5-9,13,16,19-21H2,1-4H3/t25-,26-,27+,29+,33+,34+,35-/m0/s1.
What are the key properties of [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
[(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate has a molecular weight of 594.75 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate is sourced from PubChem (CID 46886773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).