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

C26H36O7 — CID 133126417

IUPAC[(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate
SMILESCC(=O)OCC1=C[C@@H]2[C@H]3C(C)(C)[C@@]3(OC(=O)C(C)C)C[C@H](C)[C@@]2(O)[C@H]2C=C(C)C(=O)[C@]2(O)C1
InChIInChI=1S/C26H36O7/c1-13(2)22(29)33-25-10-15(4)26(31)18(20(25)23(25,6)7)9-17(12-32-16(5)27)11-24(30)19(26)8-14(3)21(24)28/h8-9,13,15,18-20,30-31H,10-12H2,1-7H3/t15-,18+,19-,20-,24-,25+,26-/m0/s1
InChIKeyMTXOHECJOIIIJM-BPOIGWRRSA-N
MW460.57 g/mol
LogP2.74
Rot. Bonds4

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

[(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate (PubChem CID 133126417) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate
PubChem CID133126417
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate
SMILESCC(=O)OCC1=C[C@@H]2[C@H]3C(C)(C)[C@@]3(OC(=O)C(C)C)C[C@H](C)[C@@]2(O)[C@H]2C=C(C)C(=O)[C@]2(O)C1
InChIInChI=1S/C26H36O7/c1-13(2)22(29)33-25-10-15(4)26(31)18(20(25)23(25,6)7)9-17(12-32-16(5)27)11-24(30)19(26)8-14(3)21(24)28/h8-9,13,15,18-20,30-31H,10-12H2,1-7H3/t15-,18+,19-,20-,24-,25+,26-/m0/s1
InChIKeyMTXOHECJOIIIJM-BPOIGWRRSA-N
XLogP2.74
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate with MolForge

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Related Compounds

[(1R,2S,6R,10S,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
CID 155346682
[(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate
CID 3034821
[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 25017864
[(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
CID 162884588
4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid
CID 173467342
[(1R,2S,6R,10S,13S,15R)-1,6-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 123232701
[(6R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (Z)-2-methylbut-2-enoate
CID 5388160
[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
CID 162868790
[(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 174031016
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate
CID 21117981
[(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate
CID 3058083
[1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
CID 53462988

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate?
The IUPAC name of [(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate (CID 133126417) is [(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate?
The canonical SMILES for [(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate is CC(=O)OCC1=C[C@@H]2[C@H]3C(C)(C)[C@@]3(OC(=O)C(C)C)C[C@H](C)[C@@]2(O)[C@H]2C=C(C)C(=O)[C@]2(O)C1.
What is the InChIKey of [(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate?
The InChIKey is MTXOHECJOIIIJM-BPOIGWRRSA-N. The full InChI is InChI=1S/C26H36O7/c1-13(2)22(29)33-25-10-15(4)26(31)18(20(25)23(25,6)7)9-17(12-32-16(5)27)11-24(30)19(26)8-14(3)21(24)28/h8-9,13,15,18-20,30-31H,10-12H2,1-7H3/t15-,18+,19-,20-,24-,25+,26-/m0/s1.
What are the key properties of [(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate?
[(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate has a molecular weight of 460.57 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate is sourced from PubChem (CID 133126417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).