phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate

C18H20O8 — CID 25398398

IUPACphenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate
SMILESCc1oc([C@H](O)[C@@H](O)[C@@H](O)CO)cc1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H20O8/c1-10-12(7-15(26-10)17(23)16(22)13(20)8-19)18(24)25-9-14(21)11-5-3-2-4-6-11/h2-7,13,16-17,19-20,22-23H,8-9H2,1H3/t13-,16-,17-/m0/s1
InChIKeyGFMKOHHWLHDAFJ-JQFCIGGWSA-N
MW364.35 g/mol
LogP0.38
Rot. Bonds8

About phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate

phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate (PubChem CID 25398398) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate.

Molecular Properties

Compound Namephenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate
PubChem CID25398398
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Namephenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate
SMILESCc1oc([C@H](O)[C@@H](O)[C@@H](O)CO)cc1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H20O8/c1-10-12(7-15(26-10)17(23)16(22)13(20)8-19)18(24)25-9-14(21)11-5-3-2-4-6-11/h2-7,13,16-17,19-20,22-23H,8-9H2,1H3/t13-,16-,17-/m0/s1
InChIKeyGFMKOHHWLHDAFJ-JQFCIGGWSA-N
XLogP0.38
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate with MolForge

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Related Compounds

2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid
CID 7129352
1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone
CID 12920809
[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584960
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8861643
phenacyl 2-sulfanylbenzoate
CID 135032600
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9460448
phenacyl 4-aminobenzoate
CID 781350
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 32755600
phenacyl anthracene-9-carboxylate
CID 3297262
[2-oxo-2-(4-phenylphenyl)ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727475
phenacyl 4-oxo-1H-pyridine-3-carboxylate
CID 141147365
phenacyl 3-bromo-4-methylbenzoate
CID 882326

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate?
The IUPAC name of phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate (CID 25398398) is phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate.
What is the SMILES notation for phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate?
The canonical SMILES for phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate is Cc1oc([C@H](O)[C@@H](O)[C@@H](O)CO)cc1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate?
The InChIKey is GFMKOHHWLHDAFJ-JQFCIGGWSA-N. The full InChI is InChI=1S/C18H20O8/c1-10-12(7-15(26-10)17(23)16(22)13(20)8-19)18(24)25-9-14(21)11-5-3-2-4-6-11/h2-7,13,16-17,19-20,22-23H,8-9H2,1H3/t13-,16-,17-/m0/s1.
What are the key properties of phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate?
phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate has a molecular weight of 364.35 g/mol, XLogP of 0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate is sourced from PubChem (CID 25398398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).