[(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate

C19H18O6 — CID 2411721

IUPAC[(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H]2CCOC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C19H18O6/c1-22-17-11-14(18(20)25-16-9-10-23-19(16)21)7-8-15(17)24-12-13-5-3-2-4-6-13/h2-8,11,16H,9-10,12H2,1H3/t16-/m0/s1
InChIKeyMBJQVMSFTKJDQB-INIZCTEOSA-N
MW342.35 g/mol
LogP2.75
Rot. Bonds6

About [(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate

[(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 2411721) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate
PubChem CID2411721
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name[(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H]2CCOC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C19H18O6/c1-22-17-11-14(18(20)25-16-9-10-23-19(16)21)7-8-15(17)24-12-13-5-3-2-4-6-13/h2-8,11,16H,9-10,12H2,1H3/t16-/m0/s1
InChIKeyMBJQVMSFTKJDQB-INIZCTEOSA-N
XLogP2.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-2-oxooxolan-3-yl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 7634049
[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693
[3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 58512760
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
[(3S)-2-oxooxolan-3-yl] 4-methoxynaphthalene-1-carboxylate
CID 8595816
N-(cyclopropylmethyl)-3-methoxy-4-phenylmethoxybenzamide
CID 34822397
[(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7456670
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate
CID 86977014
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 41292535

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate (CID 2411721) is [(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)O[C@H]2CCOC2=O)ccc1OCc1ccccc1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is MBJQVMSFTKJDQB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18O6/c1-22-17-11-14(18(20)25-16-9-10-23-19(16)21)7-8-15(17)24-12-13-5-3-2-4-6-13/h2-8,11,16H,9-10,12H2,1H3/t16-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate?
[(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 342.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 2411721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).