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

C30H40O7 — CID 91432566

IUPAC[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate
SMILESCCCC=CC=CC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIInChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1
InChIKeyALKHEZOKTHCOBM-DHRJZTSPSA-N
MW512.64 g/mol
LogP3.85
Rot. Bonds7

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

[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate (PubChem CID 91432566) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate.

Molecular Properties

Compound Name[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate
PubChem CID91432566
Molecular FormulaC30H40O7
Molecular Weight512.64 g/mol
Exact Mass512.28
IUPAC Name[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate
SMILESCCCC=CC=CC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIInChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1
InChIKeyALKHEZOKTHCOBM-DHRJZTSPSA-N
XLogP3.85
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate with MolForge

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Related Compounds

[13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate
CID 3748772
[(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate
CID 162905681
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-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] (2E,4E,6Z)-deca-2,4,6-trienoate
CID 162982810
[(1R,2R,6S,10S,11R,13S,14R,15R)-1,14-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 101104298
[(1S,2R,6R,10S,11S,13S,14R,15R)-13-acetyloxy-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] tetradeca-2,4,6,8-tetraenoate
CID 163015159
[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
CID 155520110
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E)-deca-2,4-dienoate
CID 155543496
[(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate
CID 166946279
[(1S,2S,6R,10S,11S,13S,14R,15R)-13-acetyloxy-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] acetate
CID 98943036
[(1R,2R,6S,10S,11R,13S,14R,15R)-1-hydroxy-4,8,12,12,15-pentamethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate
CID 15487598
[13-acetyloxy-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] dec-4-enoate
CID 75576574
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-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] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 172877302

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate?
The IUPAC name of [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate (CID 91432566) is [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate.
What is the SMILES notation for [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate?
The canonical SMILES for [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate is CCCC=CC=CC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O.
What is the InChIKey of [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate?
The InChIKey is ALKHEZOKTHCOBM-DHRJZTSPSA-N. The full InChI is InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1.
What are the key properties of [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate?
[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate has a molecular weight of 512.64 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate is sourced from PubChem (CID 91432566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).