2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid

C11H16O7 — CID 75368728

IUPAC2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid
SMILESCOC(=O)C1=CC(O)C(O)C(OC(C)C(=O)O)C1
InChIInChI=1S/C11H16O7/c1-5(10(14)15)18-8-4-6(11(16)17-2)3-7(12)9(8)13/h3,5,7-9,12-13H,4H2,1-2H3,(H,14,15)
InChIKeyQEIITRXHOIHGMT-UHFFFAOYSA-N
MW260.24 g/mol
LogP-0.93
Rot. Bonds4

About 2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid

2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid (PubChem CID 75368728) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid.

Molecular Properties

Compound Name2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid
PubChem CID75368728
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid
SMILESCOC(=O)C1=CC(O)C(O)C(OC(C)C(=O)O)C1
InChIInChI=1S/C11H16O7/c1-5(10(14)15)18-8-4-6(11(16)17-2)3-7(12)9(8)13/h3,5,7-9,12-13H,4H2,1-2H3,(H,14,15)
InChIKeyQEIITRXHOIHGMT-UHFFFAOYSA-N
XLogP-0.93
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid?
The IUPAC name of 2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid (CID 75368728) is 2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid.
What is the SMILES notation for 2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid?
The canonical SMILES for 2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid is COC(=O)C1=CC(O)C(O)C(OC(C)C(=O)O)C1.
What is the InChIKey of 2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid?
The InChIKey is QEIITRXHOIHGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7/c1-5(10(14)15)18-8-4-6(11(16)17-2)3-7(12)9(8)13/h3,5,7-9,12-13H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid?
2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid has a molecular weight of 260.24 g/mol, XLogP of -0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid is sourced from PubChem (CID 75368728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).