sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate

C16H15NaO8 — CID 140742774

IUPACsodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
SMILESO=C([O-])C1OC(Oc2cc3ccccc3cc2O)C(O)C(O)C1O.[Na+]
InChIInChI=1S/C16H16O8.Na/c17-9-5-7-3-1-2-4-8(7)6-10(9)23-16-13(20)11(18)12(19)14(24-16)15(21)22;/h1-6,11-14,16-20H,(H,21,22);/q;+1/p-1
InChIKeyPQFAQZIMYWLVIR-UHFFFAOYSA-M
MW358.28 g/mol
LogP-4.51
Rot. Bonds3

About sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate

sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate (PubChem CID 140742774) has the molecular formula C16H15NaO8 and a molecular weight of 358.28 g/mol. Its IUPAC name is sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
PubChem CID140742774
Molecular FormulaC16H15NaO8
Molecular Weight358.28 g/mol
Exact Mass358.07
IUPAC Namesodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
SMILESO=C([O-])C1OC(Oc2cc3ccccc3cc2O)C(O)C(O)C1O.[Na+]
InChIInChI=1S/C16H16O8.Na/c17-9-5-7-3-1-2-4-8(7)6-10(9)23-16-13(20)11(18)12(19)14(24-16)15(21)22;/h1-6,11-14,16-20H,(H,21,22);/q;+1/p-1
InChIKeyPQFAQZIMYWLVIR-UHFFFAOYSA-M
XLogP-4.51
TPSA139.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 5-4.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
CID 140742773
cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
CID 160928047
sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate
CID 53398703
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 169438093
(2S,3R,4S,5R)-2-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 11173848
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793
sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 126968713
6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
(2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
CID 7269487
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983

Frequently Asked Questions

What is the IUPAC name of sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate?
The IUPAC name of sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate (CID 140742774) is sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate.
What is the SMILES notation for sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate?
The canonical SMILES for sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate is O=C([O-])C1OC(Oc2cc3ccccc3cc2O)C(O)C(O)C1O.[Na+].
What is the InChIKey of sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate?
The InChIKey is PQFAQZIMYWLVIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O8.Na/c17-9-5-7-3-1-2-4-8(7)6-10(9)23-16-13(20)11(18)12(19)14(24-16)15(21)22;/h1-6,11-14,16-20H,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate?
sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate has a molecular weight of 358.28 g/mol, XLogP of -4.51, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate is sourced from PubChem (CID 140742774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).