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

C16H15O8- — CID 140742773

IUPAC3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
SMILESO=C([O-])C1OC(Oc2cc3ccccc3cc2O)C(O)C(O)C1O
InChIInChI=1S/C16H16O8/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)/p-1
InChIKeyVLXRDQMCROTAQJ-UHFFFAOYSA-M
MW335.29 g/mol
LogP-1.52
Rot. Bonds3

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

3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate (PubChem CID 140742773) has the molecular formula C16H15O8- and a molecular weight of 335.29 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
PubChem CID140742773
Molecular FormulaC16H15O8-
Molecular Weight335.29 g/mol
Exact Mass335.08
IUPAC Name3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
SMILESO=C([O-])C1OC(Oc2cc3ccccc3cc2O)C(O)C(O)C1O
InChIInChI=1S/C16H16O8/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)/p-1
InChIKeyVLXRDQMCROTAQJ-UHFFFAOYSA-M
XLogP-1.52
TPSA139.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
CID 140742774
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
(2S,3R,4S,5R)-2-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 11173848
sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 169438093
6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
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
(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 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate?
The IUPAC name of 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate (CID 140742773) is 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate.
What is the SMILES notation for 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate?
The canonical SMILES for 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate is O=C([O-])C1OC(Oc2cc3ccccc3cc2O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate?
The InChIKey is VLXRDQMCROTAQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O8/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)/p-1.
What are the key properties of 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate?
3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate has a molecular weight of 335.29 g/mol, XLogP of -1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate is sourced from PubChem (CID 140742773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).