1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate

C11H16O10 — CID 175130372

IUPAC1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H16O10/c1-20-6(14)2-3-7(15)21-11(19)10(18)9(17)8(16)5(13)4-12/h2-3,5,8-10,12-13,16-18H,4H2,1H3/b3-2+/t5-,8-,9+,10-/m1/s1
InChIKeyZUBLPQZAXBOPHF-HQNVPPHXSA-N
MW308.24 g/mol
LogP-3.78
Rot. Bonds7

About 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate

1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate (PubChem CID 175130372) has the molecular formula C11H16O10 and a molecular weight of 308.24 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate
PubChem CID175130372
Molecular FormulaC11H16O10
Molecular Weight308.24 g/mol
Exact Mass308.07
IUPAC Name1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H16O10/c1-20-6(14)2-3-7(15)21-11(19)10(18)9(17)8(16)5(13)4-12/h2-3,5,8-10,12-13,16-18H,4H2,1H3/b3-2+/t5-,8-,9+,10-/m1/s1
InChIKeyZUBLPQZAXBOPHF-HQNVPPHXSA-N
XLogP-3.78
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 5-3.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate with MolForge

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Related Compounds

[(E)-but-2-enoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 155146667
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
CID 10977424
2-methylprop-2-enoyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139489629
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
CID 174187958
[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174384269
dihydroxy-methyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphosphanium
CID 87367328
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate (CID 175130372) is 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate?
The InChIKey is ZUBLPQZAXBOPHF-HQNVPPHXSA-N. The full InChI is InChI=1S/C11H16O10/c1-20-6(14)2-3-7(15)21-11(19)10(18)9(17)8(16)5(13)4-12/h2-3,5,8-10,12-13,16-18H,4H2,1H3/b3-2+/t5-,8-,9+,10-/m1/s1.
What are the key properties of 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate has a molecular weight of 308.24 g/mol, XLogP of -3.78, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate is sourced from PubChem (CID 175130372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).