3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid

C14H22O11 — CID 67111872

IUPAC3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
SMILESC=CCC(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(C(=O)O)C(OC)C(=O)O
InChIInChI=1S/C14H22O11/c1-3-4-14(13(21)22,10(23-2)11(19)20)25-12-9(18)8(17)7(16)6(5-15)24-12/h3,6-10,12,15-18H,1,4-5H2,2H3,(H,19,20)(H,21,22)/t6-,7-,8+,9-,10?,12?,14?/m1/s1
InChIKeyRVIQFCDKEAVGOD-SWMUUJJFSA-N
MW366.32 g/mol
LogP-2.70
Rot. Bonds9

About 3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid

3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid (PubChem CID 67111872) has the molecular formula C14H22O11 and a molecular weight of 366.32 g/mol. Its IUPAC name is 3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid.

Molecular Properties

Compound Name3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
PubChem CID67111872
Molecular FormulaC14H22O11
Molecular Weight366.32 g/mol
Exact Mass366.12
IUPAC Name3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
SMILESC=CCC(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(C(=O)O)C(OC)C(=O)O
InChIInChI=1S/C14H22O11/c1-3-4-14(13(21)22,10(23-2)11(19)20)25-12-9(18)8(17)7(16)6(5-15)24-12/h3,6-10,12,15-18H,1,4-5H2,2H3,(H,19,20)(H,21,22)/t6-,7-,8+,9-,10?,12?,14?/m1/s1
InChIKeyRVIQFCDKEAVGOD-SWMUUJJFSA-N
XLogP-2.70
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.32
LogP ≤ 5-2.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The IUPAC name of 3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid (CID 67111872) is 3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid.
What is the SMILES notation for 3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The canonical SMILES for 3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid is C=CCC(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(C(=O)O)C(OC)C(=O)O.
What is the InChIKey of 3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The InChIKey is RVIQFCDKEAVGOD-SWMUUJJFSA-N. The full InChI is InChI=1S/C14H22O11/c1-3-4-14(13(21)22,10(23-2)11(19)20)25-12-9(18)8(17)7(16)6(5-15)24-12/h3,6-10,12,15-18H,1,4-5H2,2H3,(H,19,20)(H,21,22)/t6-,7-,8+,9-,10?,12?,14?/m1/s1.
What are the key properties of 3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid has a molecular weight of 366.32 g/mol, XLogP of -2.70, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid is sourced from PubChem (CID 67111872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).