[(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate

C26H30O6 — CID 163188057

IUPAC[(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate
SMILESCC(C)CCC[C@H](OC(=O)c1ccccc1)[C@H]1C(=O)CO[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C26H30O6/c1-18(2)10-9-15-22(32-26(29)20-13-7-4-8-14-20)24-21(27)16-30-23(24)17-31-25(28)19-11-5-3-6-12-19/h3-8,11-14,18,22-24H,9-10,15-17H2,1-2H3/t22-,23-,24+/m0/s1
InChIKeyHRJWHNUFVIACBL-KMDXXIMOSA-N
MW438.52 g/mol
LogP4.48
Rot. Bonds10

About [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate

[(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate (PubChem CID 163188057) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate
PubChem CID163188057
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name[(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate
SMILESCC(C)CCC[C@H](OC(=O)c1ccccc1)[C@H]1C(=O)CO[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C26H30O6/c1-18(2)10-9-15-22(32-26(29)20-13-7-4-8-14-20)24-21(27)16-30-23(24)17-31-25(28)19-11-5-3-6-12-19/h3-8,11-14,18,22-24H,9-10,15-17H2,1-2H3/t22-,23-,24+/m0/s1
InChIKeyHRJWHNUFVIACBL-KMDXXIMOSA-N
XLogP4.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Propylene glycol dibenzoate
CID 517637
Dibenzoyltartaric acid
CID 75969
Butanedioic acid, 2,3-bis(benzoyloxy)-, (2S,3S)-
CID 1550213
2,3-Bis(benzoyloxy)butanedioic acid
CID 86498
Benzoin ethyl ether
CID 101778
Ditoluoyltartaric acid, (+)-
CID 263211
Ethanone, 2-(1-methylethoxy)-1,2-diphenyl-
CID 110912
2-(2-(Benzoyloxy)propoxy)-1-propanol 1-benzoate
CID 89272
Benzoin acetate
CID 95416
[R(R*,R*)]-2,3-bis[(4-methylbenzoyl)oxy]succinic acid
CID 97036
DL-Benzoin benzoate
CID 246708

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate (CID 163188057) is [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate is CC(C)CCC[C@H](OC(=O)c1ccccc1)[C@H]1C(=O)CO[C@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate?
The InChIKey is HRJWHNUFVIACBL-KMDXXIMOSA-N. The full InChI is InChI=1S/C26H30O6/c1-18(2)10-9-15-22(32-26(29)20-13-7-4-8-14-20)24-21(27)16-30-23(24)17-31-25(28)19-11-5-3-6-12-19/h3-8,11-14,18,22-24H,9-10,15-17H2,1-2H3/t22-,23-,24+/m0/s1.
What are the key properties of [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate?
[(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate has a molecular weight of 438.52 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 163188057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).