2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid

C11H18O8 — CID 90733296

IUPAC2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid
SMILESCCC(=CC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C11H18O8/c1-2-5(10(16)17)3-11(18)9(15)8(14)7(13)6(4-12)19-11/h3,6-9,12-15,18H,2,4H2,1H3,(H,16,17)/t6-,7-,8+,9-,11?/m1/s1
InChIKeyGPJWBVWBUAGKRV-OGADHKOYSA-N
MW278.26 g/mol
LogP-2.43
Rot. Bonds4

About 2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid

2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid (PubChem CID 90733296) has the molecular formula C11H18O8 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid
PubChem CID90733296
Molecular FormulaC11H18O8
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid
SMILESCCC(=CC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C11H18O8/c1-2-5(10(16)17)3-11(18)9(15)8(14)7(13)6(4-12)19-11/h3,6-9,12-15,18H,2,4H2,1H3,(H,16,17)/t6-,7-,8+,9-,11?/m1/s1
InChIKeyGPJWBVWBUAGKRV-OGADHKOYSA-N
XLogP-2.43
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.26
LogP ≤ 5-2.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid?
The IUPAC name of 2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid (CID 90733296) is 2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid?
The canonical SMILES for 2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid is CCC(=CC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of 2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid?
The InChIKey is GPJWBVWBUAGKRV-OGADHKOYSA-N. The full InChI is InChI=1S/C11H18O8/c1-2-5(10(16)17)3-11(18)9(15)8(14)7(13)6(4-12)19-11/h3,6-9,12-15,18H,2,4H2,1H3,(H,16,17)/t6-,7-,8+,9-,11?/m1/s1.
What are the key properties of 2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid?
2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid has a molecular weight of 278.26 g/mol, XLogP of -2.43, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methylidene]butanoic acid is sourced from PubChem (CID 90733296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).