[(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate

C25H26O8 — CID 163620799

IUPAC[(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate
SMILESCC(=O)OC1OC(COC(=O)c2ccccc2)=C(CCOCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C25H26O8/c1-17(26)31-23-21(13-14-29-15-19-9-5-3-6-10-19)22(33-25(23)32-18(2)27)16-30-24(28)20-11-7-4-8-12-20/h3-12,23,25H,13-16H2,1-2H3/t23-,25?/m0/s1
InChIKeyHNXYPOJEBVQZEC-LFQPHHBNSA-N
MW454.48 g/mol
LogP3.56
Rot. Bonds10

About [(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate

[(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate (PubChem CID 163620799) has the molecular formula C25H26O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is [(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate
PubChem CID163620799
Molecular FormulaC25H26O8
Molecular Weight454.48 g/mol
Exact Mass454.16
IUPAC Name[(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate
SMILESCC(=O)OC1OC(COC(=O)c2ccccc2)=C(CCOCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C25H26O8/c1-17(26)31-23-21(13-14-29-15-19-9-5-3-6-10-19)22(33-25(23)32-18(2)27)16-30-24(28)20-11-7-4-8-12-20/h3-12,23,25H,13-16H2,1-2H3/t23-,25?/m0/s1
InChIKeyHNXYPOJEBVQZEC-LFQPHHBNSA-N
XLogP3.56
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl acetate;benzyl benzoate
CID 158805672
benzyl benzoate
CID 2345
[(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate
CID 132579548
benzyl 4-acetylbenzoate
CID 590101
[(2R,3R,4S,5R)-6-oxo-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 155351672
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
[(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate
CID 155766264
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(2-phenylmethoxyethoxy)oxan-3-yl] acetate
CID 10960569
benzyl 4-acetyloxybenzoate
CID 734064
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
[(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 70201682

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate?
The IUPAC name of [(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate (CID 163620799) is [(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate.
What is the SMILES notation for [(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate?
The canonical SMILES for [(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate is CC(=O)OC1OC(COC(=O)c2ccccc2)=C(CCOCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate?
The InChIKey is HNXYPOJEBVQZEC-LFQPHHBNSA-N. The full InChI is InChI=1S/C25H26O8/c1-17(26)31-23-21(13-14-29-15-19-9-5-3-6-10-19)22(33-25(23)32-18(2)27)16-30-24(28)20-11-7-4-8-12-20/h3-12,23,25H,13-16H2,1-2H3/t23-,25?/m0/s1.
What are the key properties of [(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate?
[(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate has a molecular weight of 454.48 g/mol, XLogP of 3.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate is sourced from PubChem (CID 163620799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).