2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate

C28H44O7 — CID 75212142

IUPAC2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate
SMILESC=C1CCC(C(C)COC(=O)CCC)C2C1C(=O)CC(C)(O)C1CCC(C)(OC(=O)CCC)C2O1
InChIInChI=1S/C28H44O7/c1-7-9-22(30)33-16-18(4)19-12-11-17(3)24-20(29)15-27(5,32)21-13-14-28(6,26(34-21)25(19)24)35-23(31)10-8-2/h18-19,21,24-26,32H,3,7-16H2,1-2,4-6H3
InChIKeyLIXSNWGTIRAGBM-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.54
Rot. Bonds8

About 2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate

2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate (PubChem CID 75212142) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is 2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate.

Molecular Properties

Compound Name2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate
PubChem CID75212142
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate
SMILESC=C1CCC(C(C)COC(=O)CCC)C2C1C(=O)CC(C)(O)C1CCC(C)(OC(=O)CCC)C2O1
InChIInChI=1S/C28H44O7/c1-7-9-22(30)33-16-18(4)19-12-11-17(3)24-20(29)15-27(5,32)21-13-14-28(6,26(34-21)25(19)24)35-23(31)10-8-2/h18-19,21,24-26,32H,3,7-16H2,1-2,4-6H3
InChIKeyLIXSNWGTIRAGBM-UHFFFAOYSA-N
XLogP4.54
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,6R,7R,8R,9R,12R,14R)-12,14-dihydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 54598001
[(1S,2R,6R,7R,8R,9R,12R,13R,14S)-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 163055260
[(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 163111958
[(1R,2R,3R,7R,8S,9S,10S,11S,14R)-14-butanoyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] hexadecanoate
CID 71574043
[(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
CID 154730802
[(1R,2R,6R,7R,8R,9R,10S,12S)-6-[(2R)-1-acetyloxypropan-2-yl]-9,12-dihydroxy-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-10-yl] butanoate
CID 71574093
(12-hydroperoxy-4-hydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
CID 163114590
(12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl) butanoate
CID 85429635
[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 14313366
[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 51032481
[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate
CID 51032480
[(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 162870722

Frequently Asked Questions

What is the IUPAC name of 2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate?
The IUPAC name of 2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate (CID 75212142) is 2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate.
What is the SMILES notation for 2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate?
The canonical SMILES for 2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate is C=C1CCC(C(C)COC(=O)CCC)C2C1C(=O)CC(C)(O)C1CCC(C)(OC(=O)CCC)C2O1.
What is the InChIKey of 2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate?
The InChIKey is LIXSNWGTIRAGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O7/c1-7-9-22(30)33-16-18(4)19-12-11-17(3)24-20(29)15-27(5,32)21-13-14-28(6,26(34-21)25(19)24)35-23(31)10-8-2/h18-19,21,24-26,32H,3,7-16H2,1-2,4-6H3.
What are the key properties of 2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate?
2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate has a molecular weight of 492.65 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14-butanoyloxy-10-hydroxy-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadecan-3-yl)propyl butanoate is sourced from PubChem (CID 75212142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).