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

C11H16O6 — CID 12920809

IUPAC1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone
SMILESCC(=O)c1cc([C@@H](O)[C@@H](O)[C@H](O)CO)oc1C
InChIInChI=1S/C11H16O6/c1-5(13)7-3-9(17-6(7)2)11(16)10(15)8(14)4-12/h3,8,10-12,14-16H,4H2,1-2H3/t8-,10+,11-/m1/s1
InChIKeyLURMLIFYNCGMGY-DVVUODLYSA-N
MW244.24 g/mol
LogP-0.46
Rot. Bonds5

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

1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone (PubChem CID 12920809) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone
PubChem CID12920809
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone
SMILESCC(=O)c1cc([C@@H](O)[C@@H](O)[C@H](O)CO)oc1C
InChIInChI=1S/C11H16O6/c1-5(13)7-3-9(17-6(7)2)11(16)10(15)8(14)4-12/h3,8,10-12,14-16H,4H2,1-2H3/t8-,10+,11-/m1/s1
InChIKeyLURMLIFYNCGMGY-DVVUODLYSA-N
XLogP-0.46
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone 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
phenacyl 2-methyl-5-[(1R,2S,3S)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylate
CID 25398398
ethyl 2-methyl-5-[(1R,2R)-1,2,3-trihydroxypropyl]furan-3-carboxylate
CID 11288010
1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone
CID 170818179
2-[[5-[(1S,2R,3R)-4-[[5-[(1S,2R,3R)-4-[[5-[(1S,2R,3R)-4-[[5-[(1S,2R,3R)-4-[[5-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-2-methylfuran-3-carbonyl]amino]-1,2,3-trihydroxybutyl]-2-methylfuran-3-carbonyl]amino]-1,2,3-trihydroxybutyl]-2-methylfuran-3-carbonyl]amino]-1,2,3-trihydroxybutyl]-2-methylfuran-3-carbonyl]amino]-1,2,3-trihydroxybutyl]-2-methylfuran-3-carbonyl]amino]acetic acid
CID 11083725
1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone
CID 132528779
6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one
CID 102277917
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone
CID 15469037
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
5-acetyl-3-amino-6-methylpyran-2-one
CID 86259658
1-[5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
CID 10633205

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone (CID 12920809) is 1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone is CC(=O)c1cc([C@@H](O)[C@@H](O)[C@H](O)CO)oc1C.
What is the InChIKey of 1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone?
The InChIKey is LURMLIFYNCGMGY-DVVUODLYSA-N. The full InChI is InChI=1S/C11H16O6/c1-5(13)7-3-9(17-6(7)2)11(16)10(15)8(14)4-12/h3,8,10-12,14-16H,4H2,1-2H3/t8-,10+,11-/m1/s1.
What are the key properties of 1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone?
1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone has a molecular weight of 244.24 g/mol, XLogP of -0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone is sourced from PubChem (CID 12920809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).