2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid

C10H14O7 — CID 7129352

IUPAC2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid
SMILESCc1oc([C@H](O)[C@H](O)[C@H](O)CO)cc1C(=O)O
InChIInChI=1S/C10H14O7/c1-4-5(10(15)16)2-7(17-4)9(14)8(13)6(12)3-11/h2,6,8-9,11-14H,3H2,1H3,(H,15,16)/t6-,8-,9+/m1/s1
InChIKeyQCJQVLKXEYQMLF-VDAHYXPESA-N
MW246.21 g/mol
LogP-0.97
Rot. Bonds5

About 2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid

2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid (PubChem CID 7129352) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is 2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid
PubChem CID7129352
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid
SMILESCc1oc([C@H](O)[C@H](O)[C@H](O)CO)cc1C(=O)O
InChIInChI=1S/C10H14O7/c1-4-5(10(15)16)2-7(17-4)9(14)8(13)6(12)3-11/h2,6,8-9,11-14H,3H2,1H3,(H,15,16)/t6-,8-,9+/m1/s1
InChIKeyQCJQVLKXEYQMLF-VDAHYXPESA-N
XLogP-0.97
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid with MolForge

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Related Compounds

1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone
CID 12920809
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
5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid
CID 97307974
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
5-chloro-2-methylfuran-3-carboxylic acid
CID 18938015
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 175045405
5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 66105718
2-(1,2,3-trihydroxypropyl)terephthalic acid
CID 170818688
5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 107770104
3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818131

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid (CID 7129352) is 2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid is Cc1oc([C@H](O)[C@H](O)[C@H](O)CO)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid?
The InChIKey is QCJQVLKXEYQMLF-VDAHYXPESA-N. The full InChI is InChI=1S/C10H14O7/c1-4-5(10(15)16)2-7(17-4)9(14)8(13)6(12)3-11/h2,6,8-9,11-14H,3H2,1H3,(H,15,16)/t6-,8-,9+/m1/s1.
What are the key properties of 2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid?
2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid has a molecular weight of 246.21 g/mol, XLogP of -0.97, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid is sourced from PubChem (CID 7129352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).