[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate

C28H44O8 — CID 162863845

IUPAC[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate
SMILESC=C1C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)CO)CC=C(C)[C@@H]32)[C@](C)(O)[C@@H](OC(=O)[C@@H](CC)OC(=O)CCC)C[C@@H]1O
InChIInChI=1S/C28H44O8/c1-7-9-23(31)34-20(8-2)27(32)36-22-13-19(30)16(4)12-21-24-15(3)10-11-18(17(5)14-29)25(24)26(35-21)28(22,6)33/h10,17-22,24-26,29-30,33H,4,7-9,11-14H2,1-3,5-6H3/t17-,18+,19-,20+,21+,22-,24+,25+,26+,28+/m0/s1
InChIKeyCNLULQCCXZKTMI-VEYOXCQFSA-N
MW508.65 g/mol
LogP3.08
Rot. Bonds8

About [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate

[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate (PubChem CID 162863845) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate.

Molecular Properties

Compound Name[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate
PubChem CID162863845
Molecular FormulaC28H44O8
Molecular Weight508.65 g/mol
Exact Mass508.30
IUPAC Name[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate
SMILESC=C1C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)CO)CC=C(C)[C@@H]32)[C@](C)(O)[C@@H](OC(=O)[C@@H](CC)OC(=O)CCC)C[C@@H]1O
InChIInChI=1S/C28H44O8/c1-7-9-23(31)34-20(8-2)27(32)36-22-13-19(30)16(4)12-21-24-15(3)10-11-18(17(5)14-29)25(24)26(35-21)28(22,6)33/h10,17-22,24-26,29-30,33H,4,7-9,11-14H2,1-3,5-6H3/t17-,18+,19-,20+,21+,22-,24+,25+,26+,28+/m0/s1
InChIKeyCNLULQCCXZKTMI-VEYOXCQFSA-N
XLogP3.08
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate?
The IUPAC name of [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate (CID 162863845) is [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate.
What is the SMILES notation for [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate?
The canonical SMILES for [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate is C=C1C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)CO)CC=C(C)[C@@H]32)[C@](C)(O)[C@@H](OC(=O)[C@@H](CC)OC(=O)CCC)C[C@@H]1O.
What is the InChIKey of [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate?
The InChIKey is CNLULQCCXZKTMI-VEYOXCQFSA-N. The full InChI is InChI=1S/C28H44O8/c1-7-9-23(31)34-20(8-2)27(32)36-22-13-19(30)16(4)12-21-24-15(3)10-11-18(17(5)14-29)25(24)26(35-21)28(22,6)33/h10,17-22,24-26,29-30,33H,4,7-9,11-14H2,1-3,5-6H3/t17-,18+,19-,20+,21+,22-,24+,25+,26+,28+/m0/s1.
What are the key properties of [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate?
[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate has a molecular weight of 508.65 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate is sourced from PubChem (CID 162863845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).