potassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate

C22H27KO11S — CID 138401584

IUPACpotassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate
SMILESCOc1ccc(CCC(=O)c2c(O)cc(OCCC(CC(O)CO)S(=O)(=O)O)cc2O)cc1[O-].[K+]
InChIInChI=1S/C22H28O11S.K/c1-32-21-5-3-13(8-18(21)26)2-4-17(25)22-19(27)10-15(11-20(22)28)33-7-6-16(34(29,30)31)9-14(24)12-23;/h3,5,8,10-11,14,16,23-24,26-28H,2,4,6-7,9,12H2,1H3,(H,29,30,31);/q;+1/p-1
InChIKeyDUCYCLBRDPVUTO-UHFFFAOYSA-M
MW538.61 g/mol
LogP-2.23
Rot. Bonds13

About potassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate

potassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate (PubChem CID 138401584) has the molecular formula C22H27KO11S and a molecular weight of 538.61 g/mol. Its IUPAC name is potassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate.

Molecular Properties

Compound Namepotassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate
PubChem CID138401584
Molecular FormulaC22H27KO11S
Molecular Weight538.61 g/mol
Exact Mass538.09
IUPAC Namepotassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate
SMILESCOc1ccc(CCC(=O)c2c(O)cc(OCCC(CC(O)CO)S(=O)(=O)O)cc2O)cc1[O-].[K+]
InChIInChI=1S/C22H28O11S.K/c1-32-21-5-3-13(8-18(21)26)2-4-17(25)22-19(27)10-15(11-20(22)28)33-7-6-16(34(29,30)31)9-14(24)12-23;/h3,5,8,10-11,14,16,23-24,26-28H,2,4,6-7,9,12H2,1H3,(H,29,30,31);/q;+1/p-1
InChIKeyDUCYCLBRDPVUTO-UHFFFAOYSA-M
XLogP-2.23
TPSA193.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 5-2.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 potassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate?
The IUPAC name of potassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate (CID 138401584) is potassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate.
What is the SMILES notation for potassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate?
The canonical SMILES for potassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate is COc1ccc(CCC(=O)c2c(O)cc(OCCC(CC(O)CO)S(=O)(=O)O)cc2O)cc1[O-].[K+].
What is the InChIKey of potassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate?
The InChIKey is DUCYCLBRDPVUTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28O11S.K/c1-32-21-5-3-13(8-18(21)26)2-4-17(25)22-19(27)10-15(11-20(22)28)33-7-6-16(34(29,30)31)9-14(24)12-23;/h3,5,8,10-11,14,16,23-24,26-28H,2,4,6-7,9,12H2,1H3,(H,29,30,31);/q;+1/p-1.
What are the key properties of potassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate?
potassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate has a molecular weight of 538.61 g/mol, XLogP of -2.23, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-[3-[4-(5,6-dihydroxy-3-sulfohexoxy)-2,6-dihydroxyphenyl]-3-oxopropyl]-2-methoxyphenolate is sourced from PubChem (CID 138401584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).