3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

C17H28O13 — CID 131752735

IUPAC3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
SMILESCOC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O)C1O
InChIInChI=1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)
InChIKeyHDSBZMRLPLPFLQ-UHFFFAOYSA-N
MW440.40 g/mol
LogP-3.44
Rot. Bonds7

About 3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid (PubChem CID 131752735) has the molecular formula C17H28O13 and a molecular weight of 440.40 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
PubChem CID131752735
Molecular FormulaC17H28O13
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Name3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
SMILESCOC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O)C1O
InChIInChI=1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)
InChIKeyHDSBZMRLPLPFLQ-UHFFFAOYSA-N
XLogP-3.44
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500440.40
LogP ≤ 5-3.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid?
The IUPAC name of 3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid (CID 131752735) is 3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for 3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid?
The canonical SMILES for 3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid is COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O)C1O.
What is the InChIKey of 3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid?
The InChIKey is HDSBZMRLPLPFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24).
What are the key properties of 3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid?
3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid has a molecular weight of 440.40 g/mol, XLogP of -3.44, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 131752735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).