3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid

C9H16O7 — CID 74085670

IUPAC3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid
SMILESCOC1OC(CCC(=O)O)C(O)C(O)C1O
InChIInChI=1S/C9H16O7/c1-15-9-8(14)7(13)6(12)4(16-9)2-3-5(10)11/h4,6-9,12-14H,2-3H2,1H3,(H,10,11)
InChIKeyMUQUNFOHSOSQMG-UHFFFAOYSA-N
MW236.22 g/mol
LogP-1.69
Rot. Bonds4

About 3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid

3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid (PubChem CID 74085670) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid
PubChem CID74085670
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid
SMILESCOC1OC(CCC(=O)O)C(O)C(O)C1O
InChIInChI=1S/C9H16O7/c1-15-9-8(14)7(13)6(12)4(16-9)2-3-5(10)11/h4,6-9,12-14H,2-3H2,1H3,(H,10,11)
InChIKeyMUQUNFOHSOSQMG-UHFFFAOYSA-N
XLogP-1.69
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Lactobionic Acid
CID 7314
Ethyl beta-D-glucuronide
CID 18392195
2,3-Dihydroxypropyl 5-hydroxydodecanoate
CID 175553
2,3-Dihydroxypropyl 5-hydroxydecanoate
CID 5463954
Sucrose Stearate
CID 66895039
Daumone
CID 11471380
Sucrose Palmitate
CID 21140494
Methyl 9-(alpha-D-mannopyranosyloxy)nonanoate
CID 11824292
beta-D-Fructofuranosyl alpha-D-glucopyranoside dihexadecanoate
CID 117574
Sucrose, trilaurate
CID 44146249
Sucrose Tristearate
CID 46218595
Sucrose Myristate
CID 67196125

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid?
The IUPAC name of 3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid (CID 74085670) is 3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid.
What is the SMILES notation for 3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid?
The canonical SMILES for 3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid is COC1OC(CCC(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid?
The InChIKey is MUQUNFOHSOSQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O7/c1-15-9-8(14)7(13)6(12)4(16-9)2-3-5(10)11/h4,6-9,12-14H,2-3H2,1H3,(H,10,11).
What are the key properties of 3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid?
3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid has a molecular weight of 236.22 g/mol, XLogP of -1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid is sourced from PubChem (CID 74085670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).