[(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-acetyloxybutanoate

C26H40O7 — CID 50900137

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-acetyloxybutanoate
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(C)=O)[C@@H]2O1
InChIInChI=1S/C26H40O7/c1-7-20(31-17(5)28)25(30)33-26(6)11-10-19(29)15(3)12-21-22-14(2)8-9-18(16(4)13-27)23(22)24(26)32-21/h16,18-24,27,29H,2-3,7-13H2,1,4-6H3/t16-,18+,19-,20?,21+,22+,23+,24+,26+/m0/s1
InChIKeyQEAWUOKMRPXMSH-HMHWPQCPSA-N
MW464.60 g/mol
LogP3.33
Rot. Bonds6

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-acetyloxybutanoate

[(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-acetyloxybutanoate (PubChem CID 50900137) has the molecular formula C26H40O7 and a molecular weight of 464.60 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-acetyloxybutanoate.

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-acetyloxybutanoate
PubChem CID50900137
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
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-acetyloxybutanoate
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(C)=O)[C@@H]2O1
InChIInChI=1S/C26H40O7/c1-7-20(31-17(5)28)25(30)33-26(6)11-10-19(29)15(3)12-21-22-14(2)8-9-18(16(4)13-27)23(22)24(26)32-21/h16,18-24,27,29H,2-3,7-13H2,1,4-6H3/t16-,18+,19-,20?,21+,22+,23+,24+,26+/m0/s1
InChIKeyQEAWUOKMRPXMSH-HMHWPQCPSA-N
XLogP3.33
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.33
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-acetyloxybutanoate 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-acetyloxybutanoate?
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-acetyloxybutanoate (CID 50900137) 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-acetyloxybutanoate.
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-acetyloxybutanoate?
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-acetyloxybutanoate 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(C)=O)[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-acetyloxybutanoate?
The InChIKey is QEAWUOKMRPXMSH-HMHWPQCPSA-N. The full InChI is InChI=1S/C26H40O7/c1-7-20(31-17(5)28)25(30)33-26(6)11-10-19(29)15(3)12-21-22-14(2)8-9-18(16(4)13-27)23(22)24(26)32-21/h16,18-24,27,29H,2-3,7-13H2,1,4-6H3/t16-,18+,19-,20?,21+,22+,23+,24+,26+/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-acetyloxybutanoate?
[(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-acetyloxybutanoate has a molecular weight of 464.60 g/mol, XLogP of 3.33, 6 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-acetyloxybutanoate is sourced from PubChem (CID 50900137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).