[(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate

C24H36O11 — CID 73346739

IUPAC[(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate
SMILESCC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)[C@@](C)(O)[C@@H](O)[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2
InChIInChI=1S/C24H36O11/c1-11(2)7-15(27)34-14-8-23(9-31-12(3)25)20(17(29)21(14,5)30)35-19-16(28)18(33-13(4)26)22(23,6)24(19)10-32-24/h11,14,16-20,28-30H,7-10H2,1-6H3/t14-,16+,17-,18+,19+,20+,21+,22+,23+,24-/m0/s1
InChIKeyMSYRDFHIWCKXFV-AXTDCWSYSA-N
MW500.54 g/mol
LogP-0.14
Rot. Bonds6

About [(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate

[(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate (PubChem CID 73346739) has the molecular formula C24H36O11 and a molecular weight of 500.54 g/mol. Its IUPAC name is [(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate
PubChem CID73346739
Molecular FormulaC24H36O11
Molecular Weight500.54 g/mol
Exact Mass500.23
IUPAC Name[(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate
SMILESCC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)[C@@](C)(O)[C@@H](O)[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2
InChIInChI=1S/C24H36O11/c1-11(2)7-15(27)34-14-8-23(9-31-12(3)25)20(17(29)21(14,5)30)35-19-16(28)18(33-13(4)26)22(23,6)24(19)10-32-24/h11,14,16-20,28-30H,7-10H2,1-6H3/t14-,16+,17-,18+,19+,20+,21+,22+,23+,24-/m0/s1
InChIKeyMSYRDFHIWCKXFV-AXTDCWSYSA-N
XLogP-0.14
TPSA161.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate?
The IUPAC name of [(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate (CID 73346739) is [(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate is CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)[C@@](C)(O)[C@@H](O)[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2.
What is the InChIKey of [(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate?
The InChIKey is MSYRDFHIWCKXFV-AXTDCWSYSA-N. The full InChI is InChI=1S/C24H36O11/c1-11(2)7-15(27)34-14-8-23(9-31-12(3)25)20(17(29)21(14,5)30)35-19-16(28)18(33-13(4)26)22(23,6)24(19)10-32-24/h11,14,16-20,28-30H,7-10H2,1-6H3/t14-,16+,17-,18+,19+,20+,21+,22+,23+,24-/m0/s1.
What are the key properties of [(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate?
[(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate has a molecular weight of 500.54 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5S,6S,7S,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-5,6,10-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate is sourced from PubChem (CID 73346739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).