methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate

C10H16O7 — CID 639386

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate
SMILESC=CCO[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H16O7/c1-3-4-16-10-7(13)5(11)6(12)8(17-10)9(14)15-2/h3,5-8,10-13H,1,4H2,2H3/t5-,6-,7+,8-,10+/m0/s1
InChIKeySQMMJGKODLXRMJ-XWIWCORWSA-N
MW248.23 g/mol
LogP-1.83
Rot. Bonds4

About methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate (PubChem CID 639386) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate
PubChem CID639386
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate
SMILESC=CCO[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H16O7/c1-3-4-16-10-7(13)5(11)6(12)8(17-10)9(14)15-2/h3,5-8,10-13H,1,4H2,2H3/t5-,6-,7+,8-,10+/m0/s1
InChIKeySQMMJGKODLXRMJ-XWIWCORWSA-N
XLogP-1.83
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate (CID 639386) is methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate is C=CCO[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate?
The InChIKey is SQMMJGKODLXRMJ-XWIWCORWSA-N. The full InChI is InChI=1S/C10H16O7/c1-3-4-16-10-7(13)5(11)6(12)8(17-10)9(14)15-2/h3,5-8,10-13H,1,4H2,2H3/t5-,6-,7+,8-,10+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate has a molecular weight of 248.23 g/mol, XLogP of -1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxane-2-carboxylate is sourced from PubChem (CID 639386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).