sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid

C16H16NaO7+ — CID 130476793

IUPACsodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C16H16O7.Na/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-6-5-8-3-1-2-4-9(8)7-10;/h1-7,11-14,16-19H,(H,20,21);/q;+1/t11-,12-,13+,14-,16+;/m0./s1
InChIKeyRLXOGFBMVJVJBH-YYHOVTOASA-N
MW343.29 g/mol
LogP-2.89
Rot. Bonds3

About sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid

sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid (PubChem CID 130476793) has the molecular formula C16H16NaO7+ and a molecular weight of 343.29 g/mol. Its IUPAC name is sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid.

Molecular Properties

Compound Namesodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
PubChem CID130476793
Molecular FormulaC16H16NaO7+
Molecular Weight343.29 g/mol
Exact Mass343.08
IUPAC Namesodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C16H16O7.Na/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-6-5-8-3-1-2-4-9(8)7-10;/h1-7,11-14,16-19H,(H,20,21);/q;+1/t11-,12-,13+,14-,16+;/m0./s1
InChIKeyRLXOGFBMVJVJBH-YYHOVTOASA-N
XLogP-2.89
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 5-2.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid with MolForge

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Related Compounds

6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid
CID 87686038
6-(6-bromonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 3625613
(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
(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90998603
(2R,3S,4S,5R,6S)-2-methyl-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 70423930
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837
(2S,3S,4R,5R,6S)-6-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 52914900
3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid
CID 131839035
6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163173750
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid?
The IUPAC name of sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid (CID 130476793) is sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid.
What is the SMILES notation for sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid?
The canonical SMILES for sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid?
The InChIKey is RLXOGFBMVJVJBH-YYHOVTOASA-N. The full InChI is InChI=1S/C16H16O7.Na/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-6-5-8-3-1-2-4-9(8)7-10;/h1-7,11-14,16-19H,(H,20,21);/q;+1/t11-,12-,13+,14-,16+;/m0./s1.
What are the key properties of sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid?
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid has a molecular weight of 343.29 g/mol, XLogP of -2.89, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid is sourced from PubChem (CID 130476793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).