(2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate

C12H19O8- — CID 86289408

IUPAC(2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate
SMILESC=CCO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)OC)O1
InChIInChI=1S/C12H20O8/c1-3-4-19-12(11(16)17)5-7(14)9(15)10(20-12)8(6-13)18-2/h3,7-10,13-15H,1,4-6H2,2H3,(H,16,17)/p-1/t7-,8-,9-,10-,12-/m1/s1
InChIKeyIMKBELSZGHUWES-SANCVJEGSA-M
MW291.28 g/mol
LogP-2.85
Rot. Bonds7

About (2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate

(2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate (PubChem CID 86289408) has the molecular formula C12H19O8- and a molecular weight of 291.28 g/mol. Its IUPAC name is (2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate
PubChem CID86289408
Molecular FormulaC12H19O8-
Molecular Weight291.28 g/mol
Exact Mass291.11
IUPAC Name(2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate
SMILESC=CCO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)OC)O1
InChIInChI=1S/C12H20O8/c1-3-4-19-12(11(16)17)5-7(14)9(15)10(20-12)8(6-13)18-2/h3,7-10,13-15H,1,4-6H2,2H3,(H,16,17)/p-1/t7-,8-,9-,10-,12-/m1/s1
InChIKeyIMKBELSZGHUWES-SANCVJEGSA-M
XLogP-2.85
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 5-2.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate?
The IUPAC name of (2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate (CID 86289408) is (2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate.
What is the SMILES notation for (2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate?
The canonical SMILES for (2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate is C=CCO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)OC)O1.
What is the InChIKey of (2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate?
The InChIKey is IMKBELSZGHUWES-SANCVJEGSA-M. The full InChI is InChI=1S/C12H20O8/c1-3-4-19-12(11(16)17)5-7(14)9(15)10(20-12)8(6-13)18-2/h3,7-10,13-15H,1,4-6H2,2H3,(H,16,17)/p-1/t7-,8-,9-,10-,12-/m1/s1.
What are the key properties of (2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate?
(2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate has a molecular weight of 291.28 g/mol, XLogP of -2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylate is sourced from PubChem (CID 86289408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).