sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate

C16H15NaO7 — CID 53398703

IUPACsodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate
SMILESO=C([O-])C1OC(Oc2cccc3ccccc23)C(O)C(O)C1O.[Na+]
InChIInChI=1S/C16H16O7.Na/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10;/h1-7,11-14,16-19H,(H,20,21);/q;+1/p-1
InChIKeyNYYIXWAJCYTTOL-UHFFFAOYSA-M
MW342.28 g/mol
LogP-4.22
Rot. Bonds3

About sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate

sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate (PubChem CID 53398703) has the molecular formula C16H15NaO7 and a molecular weight of 342.28 g/mol. Its IUPAC name is sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate
PubChem CID53398703
Molecular FormulaC16H15NaO7
Molecular Weight342.28 g/mol
Exact Mass342.07
IUPAC Namesodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate
SMILESO=C([O-])C1OC(Oc2cccc3ccccc23)C(O)C(O)C1O.[Na+]
InChIInChI=1S/C16H16O7.Na/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10;/h1-7,11-14,16-19H,(H,20,21);/q;+1/p-1
InChIKeyNYYIXWAJCYTTOL-UHFFFAOYSA-M
XLogP-4.22
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 5-4.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
CID 140742774
3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
CID 140742773
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate
CID 45040288
cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
CID 160928047
sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 169438093
5-naphthalen-1-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6,7-triol
CID 142590210
(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90998603
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate
CID 171381053
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033

Frequently Asked Questions

What is the IUPAC name of sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate?
The IUPAC name of sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate (CID 53398703) is sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate.
What is the SMILES notation for sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate?
The canonical SMILES for sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate is O=C([O-])C1OC(Oc2cccc3ccccc23)C(O)C(O)C1O.[Na+].
What is the InChIKey of sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate?
The InChIKey is NYYIXWAJCYTTOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O7.Na/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10;/h1-7,11-14,16-19H,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate?
sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate has a molecular weight of 342.28 g/mol, XLogP of -4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate is sourced from PubChem (CID 53398703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).