[2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate

C27H26O5 — CID 67588936

IUPAC[2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate
SMILESO=C(OCc1ccccc1COC[C@@H](OC(=O)c1ccccc1)C1CC1)c1ccccc1
InChIInChI=1S/C27H26O5/c28-26(21-9-3-1-4-10-21)31-18-24-14-8-7-13-23(24)17-30-19-25(20-15-16-20)32-27(29)22-11-5-2-6-12-22/h1-14,20,25H,15-19H2/t25-/m1/s1
InChIKeyLOUNXMFPGOVPKU-RUZDIDTESA-N
MW430.50 g/mol
LogP5.20
Rot. Bonds10

About [2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate

[2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate (PubChem CID 67588936) has the molecular formula C27H26O5 and a molecular weight of 430.50 g/mol. Its IUPAC name is [2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate
PubChem CID67588936
Molecular FormulaC27H26O5
Molecular Weight430.50 g/mol
Exact Mass430.18
IUPAC Name[2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate
SMILESO=C(OCc1ccccc1COC[C@@H](OC(=O)c1ccccc1)C1CC1)c1ccccc1
InChIInChI=1S/C27H26O5/c28-26(21-9-3-1-4-10-21)31-18-24-14-8-7-13-23(24)17-30-19-25(20-15-16-20)32-27(29)22-11-5-2-6-12-22/h1-14,20,25H,15-19H2/t25-/m1/s1
InChIKeyLOUNXMFPGOVPKU-RUZDIDTESA-N
XLogP5.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
[(1S)-1-[(4R)-2-oxo-1,3-oxazolidin-4-yl]-2-phenylmethoxyethyl] benzoate
CID 15923967
[(1R)-1-cyclopropyl-2-oxoethyl] benzoate
CID 125472330
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate
CID 9018942
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
benzyl benzoate
CID 2345
(2-bromo-2-cyclohexylethyl) benzoate
CID 71513047
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate
CID 19742388

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate?
The IUPAC name of [2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate (CID 67588936) is [2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate.
What is the SMILES notation for [2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate?
The canonical SMILES for [2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate is O=C(OCc1ccccc1COC[C@@H](OC(=O)c1ccccc1)C1CC1)c1ccccc1.
What is the InChIKey of [2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate?
The InChIKey is LOUNXMFPGOVPKU-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26O5/c28-26(21-9-3-1-4-10-21)31-18-24-14-8-7-13-23(24)17-30-19-25(20-15-16-20)32-27(29)22-11-5-2-6-12-22/h1-14,20,25H,15-19H2/t25-/m1/s1.
What are the key properties of [2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate?
[2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate has a molecular weight of 430.50 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate is sourced from PubChem (CID 67588936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).