ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate

C25H32O9 — CID 160824899

IUPACethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate
SMILESC=C[C@@]1(C)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H32O9/c1-7-24(6)20(34-22(33-18(5)28)21(24)32-17(4)27)15-31-25(16(3)26,23(29)30-8-2)14-19-12-10-9-11-13-19/h7,9-13,20-22H,1,8,14-15H2,2-6H3/t20-,21+,22?,24+,25?/m1/s1
InChIKeyQYDJVEVWQVVOAM-MZXLBGBDSA-N
MW476.52 g/mol
LogP2.55
Rot. Bonds11

About ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate

ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate (PubChem CID 160824899) has the molecular formula C25H32O9 and a molecular weight of 476.52 g/mol. Its IUPAC name is ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate
PubChem CID160824899
Molecular FormulaC25H32O9
Molecular Weight476.52 g/mol
Exact Mass476.20
IUPAC Nameethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate
SMILESC=C[C@@]1(C)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H32O9/c1-7-24(6)20(34-22(33-18(5)28)21(24)32-17(4)27)15-31-25(16(3)26,23(29)30-8-2)14-19-12-10-9-11-13-19/h7,9-13,20-22H,1,8,14-15H2,2-6H3/t20-,21+,22?,24+,25?/m1/s1
InChIKeyQYDJVEVWQVVOAM-MZXLBGBDSA-N
XLogP2.55
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate
CID 146276688
diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate
CID 146276818
diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate
CID 171573846
diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate
CID 151512036
diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate
CID 146276659
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione
CID 160635146
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
diethyl 2-benzyl-2-[(2R,5S)-5-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-2,5-dihydrofuran-2-yl]propanedioate
CID 101348360
3,3-dibenzyl-4-ethoxypent-4-en-2-one
CID 12735122
ethyl 2-amino-2-benzylbutanoate
CID 10857051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate?
The IUPAC name of ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate (CID 160824899) is ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate?
The canonical SMILES for ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate is C=C[C@@]1(C)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)OC(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate?
The InChIKey is QYDJVEVWQVVOAM-MZXLBGBDSA-N. The full InChI is InChI=1S/C25H32O9/c1-7-24(6)20(34-22(33-18(5)28)21(24)32-17(4)27)15-31-25(16(3)26,23(29)30-8-2)14-19-12-10-9-11-13-19/h7,9-13,20-22H,1,8,14-15H2,2-6H3/t20-,21+,22?,24+,25?/m1/s1.
What are the key properties of ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate?
ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate has a molecular weight of 476.52 g/mol, XLogP of 2.55, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethenyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate is sourced from PubChem (CID 160824899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).