(3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate

C14H25O16S2- — CID 90937748

IUPAC(3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate
SMILESCC1COC(COS(=O)(=O)O)C(O)C1O.COC1C(C(=O)[O-])OCC(OS(=O)(=O)O)C1O
InChIInChI=1S/C7H12O9S.C7H14O7S/c1-14-5-4(8)3(16-17(11,12)13)2-15-6(5)7(9)10;1-4-2-13-5(7(9)6(4)8)3-14-15(10,11)12/h3-6,8H,2H2,1H3,(H,9,10)(H,11,12,13);4-9H,2-3H2,1H3,(H,10,11,12)/p-1
InChIKeyPKTGEONRFAIARX-UHFFFAOYSA-M
MW513.47 g/mol
LogP-4.74
Rot. Bonds7

About (3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate

(3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate (PubChem CID 90937748) has the molecular formula C14H25O16S2- and a molecular weight of 513.47 g/mol. Its IUPAC name is (3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate.

Molecular Properties

Compound Name(3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate
PubChem CID90937748
Molecular FormulaC14H25O16S2-
Molecular Weight513.47 g/mol
Exact Mass513.06
IUPAC Name(3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate
SMILESCC1COC(COS(=O)(=O)O)C(O)C1O.COC1C(C(=O)[O-])OCC(OS(=O)(=O)O)C1O
InChIInChI=1S/C7H12O9S.C7H14O7S/c1-14-5-4(8)3(16-17(11,12)13)2-15-6(5)7(9)10;1-4-2-13-5(7(9)6(4)8)3-14-15(10,11)12/h3-6,8H,2H2,1H3,(H,9,10)(H,11,12,13);4-9H,2-3H2,1H3,(H,10,11,12)/p-1
InChIKeyPKTGEONRFAIARX-UHFFFAOYSA-M
XLogP-4.74
TPSA255.71 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 5-4.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate?
The IUPAC name of (3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate (CID 90937748) is (3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate.
What is the SMILES notation for (3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate?
The canonical SMILES for (3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate is CC1COC(COS(=O)(=O)O)C(O)C1O.COC1C(C(=O)[O-])OCC(OS(=O)(=O)O)C1O.
What is the InChIKey of (3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate?
The InChIKey is PKTGEONRFAIARX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O9S.C7H14O7S/c1-14-5-4(8)3(16-17(11,12)13)2-15-6(5)7(9)10;1-4-2-13-5(7(9)6(4)8)3-14-15(10,11)12/h3-6,8H,2H2,1H3,(H,9,10)(H,11,12,13);4-9H,2-3H2,1H3,(H,10,11,12)/p-1.
What are the key properties of (3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate?
(3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate has a molecular weight of 513.47 g/mol, XLogP of -4.74, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate is sourced from PubChem (CID 90937748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).