[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate

C11H14O7 — CID 10825072

IUPAC[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate
SMILESC[C@@H]1O[C@@H](OC(=O)c2ccco2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H14O7/c1-5-7(12)8(13)9(14)11(17-5)18-10(15)6-3-2-4-16-6/h2-5,7-9,11-14H,1H3/t5-,7-,8+,9+,11-/m0/s1
InChIKeyUHIBOFDBVRZXMI-VQMAVXFHSA-N
MW258.23 g/mol
LogP-0.74
Rot. Bonds2

About [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate

[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate (PubChem CID 10825072) has the molecular formula C11H14O7 and a molecular weight of 258.23 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate
PubChem CID10825072
Molecular FormulaC11H14O7
Molecular Weight258.23 g/mol
Exact Mass258.07
IUPAC Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate
SMILESC[C@@H]1O[C@@H](OC(=O)c2ccco2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H14O7/c1-5-7(12)8(13)9(14)11(17-5)18-10(15)6-3-2-4-16-6/h2-5,7-9,11-14H,1H3/t5-,7-,8+,9+,11-/m0/s1
InChIKeyUHIBOFDBVRZXMI-VQMAVXFHSA-N
XLogP-0.74
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate with MolForge

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Related Compounds

[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate
CID 10779379
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate
CID 10825025
bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate
CID 78096924
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phenazine-1-carboxylate
CID 139585741
[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate
CID 849243
(2R,3R,4S,5R,6R)-2-methyl-6-phenylmethoxyoxane-3,4,5-triol
CID 102303729
1-O-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl] 6-O-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate
CID 71524390
[16-(furan-2-carbonyloxy)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] furan-2-carboxylate
CID 170936704
[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate
CID 162861331
(2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl) benzoate
CID 3660163
[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162898

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate?
The IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate (CID 10825072) is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate is C[C@@H]1O[C@@H](OC(=O)c2ccco2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate?
The InChIKey is UHIBOFDBVRZXMI-VQMAVXFHSA-N. The full InChI is InChI=1S/C11H14O7/c1-5-7(12)8(13)9(14)11(17-5)18-10(15)6-3-2-4-16-6/h2-5,7-9,11-14H,1H3/t5-,7-,8+,9+,11-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate?
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate has a molecular weight of 258.23 g/mol, XLogP of -0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 10825072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).