[(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate

C28H44O7 — CID 50900038

IUPAC[(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate
SMILESC=C1C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)COC(=O)CCC)CC=C(C)[C@@H]32)[C@](C)(OC(=O)[C@H](O)CC)CC[C@@H]1O
InChIInChI=1S/C28H44O7/c1-7-9-23(31)33-15-18(5)19-11-10-16(3)24-22-14-17(4)21(30)12-13-28(6,26(34-22)25(19)24)35-27(32)20(29)8-2/h10,18-22,24-26,29-30H,4,7-9,11-15H2,1-3,5-6H3/t18-,19+,20+,21-,22+,24+,25+,26+,28+/m0/s1
InChIKeyLGCBXJHPKWYGGG-ZEOQMOKSSA-N
MW492.65 g/mol
LogP4.11
Rot. Bonds8

About [(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate

[(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate (PubChem CID 50900038) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is [(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate.

Molecular Properties

Compound Name[(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate
PubChem CID50900038
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name[(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate
SMILESC=C1C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)COC(=O)CCC)CC=C(C)[C@@H]32)[C@](C)(OC(=O)[C@H](O)CC)CC[C@@H]1O
InChIInChI=1S/C28H44O7/c1-7-9-23(31)33-15-18(5)19-11-10-16(3)24-22-14-17(4)21(30)12-13-28(6,26(34-22)25(19)24)35-27(32)20(29)8-2/h10,18-22,24-26,29-30H,4,7-9,11-15H2,1-3,5-6H3/t18-,19+,20+,21-,22+,24+,25+,26+,28+/m0/s1
InChIKeyLGCBXJHPKWYGGG-ZEOQMOKSSA-N
XLogP4.11
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate?
The IUPAC name of [(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate (CID 50900038) is [(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate.
What is the SMILES notation for [(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate?
The canonical SMILES for [(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate is C=C1C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)COC(=O)CCC)CC=C(C)[C@@H]32)[C@](C)(OC(=O)[C@H](O)CC)CC[C@@H]1O.
What is the InChIKey of [(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate?
The InChIKey is LGCBXJHPKWYGGG-ZEOQMOKSSA-N. The full InChI is InChI=1S/C28H44O7/c1-7-9-23(31)33-15-18(5)19-11-10-16(3)24-22-14-17(4)21(30)12-13-28(6,26(34-22)25(19)24)35-27(32)20(29)8-2/h10,18-22,24-26,29-30H,4,7-9,11-15H2,1-3,5-6H3/t18-,19+,20+,21-,22+,24+,25+,26+,28+/m0/s1.
What are the key properties of [(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate?
[(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate has a molecular weight of 492.65 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7R,8R,9R,12S)-6-[(2R)-1-butanoyloxypropan-2-yl]-12-hydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] (2R)-2-hydroxybutanoate is sourced from PubChem (CID 50900038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).