3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid

C7H11NO7 — CID 88958522

IUPAC3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid
SMILESCOC1OC(C(=O)O)C(O)C(N=O)C1O
InChIInChI=1S/C7H11NO7/c1-14-7-4(10)2(8-13)3(9)5(15-7)6(11)12/h2-5,7,9-10H,1H3,(H,11,12)
InChIKeyCLGKGRJSIXHHFJ-UHFFFAOYSA-N
MW221.16 g/mol
LogP-1.70
Rot. Bonds3

About 3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid

3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid (PubChem CID 88958522) has the molecular formula C7H11NO7 and a molecular weight of 221.16 g/mol. Its IUPAC name is 3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid
PubChem CID88958522
Molecular FormulaC7H11NO7
Molecular Weight221.16 g/mol
Exact Mass221.05
IUPAC Name3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid
SMILESCOC1OC(C(=O)O)C(O)C(N=O)C1O
InChIInChI=1S/C7H11NO7/c1-14-7-4(10)2(8-13)3(9)5(15-7)6(11)12/h2-5,7,9-10H,1H3,(H,11,12)
InChIKeyCLGKGRJSIXHHFJ-UHFFFAOYSA-N
XLogP-1.70
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
CID 131878561
CID 131878561
4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid;ethane
CID 145317526
4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 145317527
(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 101001386
(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 70678485
methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 102308079
(2S,3S,4R)-3-azido-4-hydroxy-5-methoxy-N-methyloxolane-2-carboxamide
CID 155490214
(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
CID 88564904
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid?
The IUPAC name of 3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid (CID 88958522) is 3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid.
What is the SMILES notation for 3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid?
The canonical SMILES for 3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid is COC1OC(C(=O)O)C(O)C(N=O)C1O.
What is the InChIKey of 3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid?
The InChIKey is CLGKGRJSIXHHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO7/c1-14-7-4(10)2(8-13)3(9)5(15-7)6(11)12/h2-5,7,9-10H,1H3,(H,11,12).
What are the key properties of 3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid?
3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid has a molecular weight of 221.16 g/mol, XLogP of -1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-6-methoxy-4-nitrosooxane-2-carboxylic acid is sourced from PubChem (CID 88958522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).