[(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate

C28H44O7 — CID 50900040

IUPAC[(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate
SMILESC=C1CC[C@H]([C@@H](C)CO)[C@@H]2[C@H]1[C@H]1CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)C(CC)OC(=O)CCC)[C@@H]2O1
InChIInChI=1S/C28H44O7/c1-7-9-23(31)33-21(8-2)27(32)35-28(6)13-12-20(30)17(4)14-22-24-16(3)10-11-19(18(5)15-29)25(24)26(28)34-22/h18-22,24-26,29-30H,3-4,7-15H2,1-2,5-6H3/t18-,19+,20-,21?,22+,24+,25+,26+,28+/m0/s1
InChIKeyWGQGOTJWEADVEY-QXVCFRDDSA-N
MW492.65 g/mol
LogP4.11
Rot. Bonds8

About [(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate

[(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate (PubChem CID 50900040) 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)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate.

Molecular Properties

Compound Name[(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate
PubChem CID50900040
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name[(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate
SMILESC=C1CC[C@H]([C@@H](C)CO)[C@@H]2[C@H]1[C@H]1CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)C(CC)OC(=O)CCC)[C@@H]2O1
InChIInChI=1S/C28H44O7/c1-7-9-23(31)33-21(8-2)27(32)35-28(6)13-12-20(30)17(4)14-22-24-16(3)10-11-19(18(5)15-29)25(24)26(28)34-22/h18-22,24-26,29-30H,3-4,7-15H2,1-2,5-6H3/t18-,19+,20-,21?,22+,24+,25+,26+,28+/m0/s1
InChIKeyWGQGOTJWEADVEY-QXVCFRDDSA-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)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate?
The IUPAC name of [(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate (CID 50900040) is [(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate.
What is the SMILES notation for [(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate?
The canonical SMILES for [(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate is C=C1CC[C@H]([C@@H](C)CO)[C@@H]2[C@H]1[C@H]1CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)C(CC)OC(=O)CCC)[C@@H]2O1.
What is the InChIKey of [(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate?
The InChIKey is WGQGOTJWEADVEY-QXVCFRDDSA-N. The full InChI is InChI=1S/C28H44O7/c1-7-9-23(31)33-21(8-2)27(32)35-28(6)13-12-20(30)17(4)14-22-24-16(3)10-11-19(18(5)15-29)25(24)26(28)34-22/h18-22,24-26,29-30H,3-4,7-15H2,1-2,5-6H3/t18-,19+,20-,21?,22+,24+,25+,26+,28+/m0/s1.
What are the key properties of [(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate?
[(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate 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)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-butanoyloxybutanoate is sourced from PubChem (CID 50900040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).