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

C34H44O8 — CID 102100539

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
SMILESCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C34H44O8/c1-6-7-8-12-15-26(36)42-34-27(31(34,4)5)24-17-22(19-35)18-32(39)25(16-20(2)28(32)37)33(24,40)21(3)29(34)41-30(38)23-13-10-9-11-14-23/h9-11,13-14,16-17,21,24-25,27,29,35,39-40H,6-8,12,15,18-19H2,1-5H3/t21-,24+,25-,27-,29-,32-,33-,34-/m1/s1
InChIKeyRCHPGJBBYPFNCU-XOYDPLARSA-N
MW580.72 g/mol
LogP4.32
Rot. Bonds9

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

[(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate (PubChem CID 102100539) has the molecular formula C34H44O8 and a molecular weight of 580.72 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
PubChem CID102100539
Molecular FormulaC34H44O8
Molecular Weight580.72 g/mol
Exact Mass580.30
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
SMILESCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C34H44O8/c1-6-7-8-12-15-26(36)42-34-27(31(34,4)5)24-17-22(19-35)18-32(39)25(16-20(2)28(32)37)33(24,40)21(3)29(34)41-30(38)23-13-10-9-11-14-23/h9-11,13-14,16-17,21,24-25,27,29,35,39-40H,6-8,12,15,18-19H2,1-5H3/t21-,24+,25-,27-,29-,32-,33-,34-/m1/s1
InChIKeyRCHPGJBBYPFNCU-XOYDPLARSA-N
XLogP4.32
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 54.32
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 [(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-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 [(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate (CID 102100539) is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate is CCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The InChIKey is RCHPGJBBYPFNCU-XOYDPLARSA-N. The full InChI is InChI=1S/C34H44O8/c1-6-7-8-12-15-26(36)42-34-27(31(34,4)5)24-17-22(19-35)18-32(39)25(16-20(2)28(32)37)33(24,40)21(3)29(34)41-30(38)23-13-10-9-11-14-23/h9-11,13-14,16-17,21,24-25,27,29,35,39-40H,6-8,12,15,18-19H2,1-5H3/t21-,24+,25-,27-,29-,32-,33-,34-/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate has a molecular weight of 580.72 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-heptanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate is sourced from PubChem (CID 102100539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).