[(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate

C23H26O5 — CID 10883457

IUPAC[(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate
SMILESC=C(C)[C@H](OC(=O)c1ccccc1)[C@@H](C)[C@H](CCO)OC(=O)c1ccccc1
InChIInChI=1S/C23H26O5/c1-16(2)21(28-23(26)19-12-8-5-9-13-19)17(3)20(14-15-24)27-22(25)18-10-6-4-7-11-18/h4-13,17,20-21,24H,1,14-15H2,2-3H3/t17-,20-,21-/m0/s1
InChIKeyHEADDHDETFSLOK-YYWHXJBOSA-N
MW382.46 g/mol
LogP4.03
Rot. Bonds9

About [(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate

[(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate (PubChem CID 10883457) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate
PubChem CID10883457
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name[(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate
SMILESC=C(C)[C@H](OC(=O)c1ccccc1)[C@@H](C)[C@H](CCO)OC(=O)c1ccccc1
InChIInChI=1S/C23H26O5/c1-16(2)21(28-23(26)19-12-8-5-9-13-19)17(3)20(14-15-24)27-22(25)18-10-6-4-7-11-18/h4-13,17,20-21,24H,1,14-15H2,2-3H3/t17-,20-,21-/m0/s1
InChIKeyHEADDHDETFSLOK-YYWHXJBOSA-N
XLogP4.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
1-hydroxypentan-3-yl benzoate
CID 66896563
4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid
CID 91166275
1,3-dihydroxypropyl benzoate;methoxymethane
CID 175588671
2-benzoyloxy-3-methylbut-3-enoic acid
CID 10922026
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
1,7-dihydroxyheptan-3-yl benzoate
CID 174653580
[(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate
CID 102525258
[(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate
CID 10076327
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate?
The IUPAC name of [(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate (CID 10883457) is [(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate.
What is the SMILES notation for [(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate?
The canonical SMILES for [(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate is C=C(C)[C@H](OC(=O)c1ccccc1)[C@@H](C)[C@H](CCO)OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate?
The InChIKey is HEADDHDETFSLOK-YYWHXJBOSA-N. The full InChI is InChI=1S/C23H26O5/c1-16(2)21(28-23(26)19-12-8-5-9-13-19)17(3)20(14-15-24)27-22(25)18-10-6-4-7-11-18/h4-13,17,20-21,24H,1,14-15H2,2-3H3/t17-,20-,21-/m0/s1.
What are the key properties of [(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate?
[(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate has a molecular weight of 382.46 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate is sourced from PubChem (CID 10883457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).