sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate

C22H28NNaO8 — CID 45040288

IUPACsodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate
SMILESCC(C)NCC(COc1cccc2ccccc12)O[C@H]1OC(C(=O)[O-])[C@H](O)C(O)[C@H]1O.[Na+]
InChIInChI=1S/C22H29NO8.Na/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28;/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28);/q;+1/p-1/t14?,17?,18-,19-,20?,22+;/m1./s1
InChIKeyOSKYDLRSXKTYLZ-CPBYLQBVSA-M
MW457.46 g/mol
LogP-3.84
Rot. Bonds9

About sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate

sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate (PubChem CID 45040288) has the molecular formula C22H28NNaO8 and a molecular weight of 457.46 g/mol. Its IUPAC name is sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate
PubChem CID45040288
Molecular FormulaC22H28NNaO8
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Namesodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate
SMILESCC(C)NCC(COc1cccc2ccccc12)O[C@H]1OC(C(=O)[O-])[C@H](O)C(O)[C@H]1O.[Na+]
InChIInChI=1S/C22H29NO8.Na/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28;/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28);/q;+1/p-1/t14?,17?,18-,19-,20?,22+;/m1./s1
InChIKeyOSKYDLRSXKTYLZ-CPBYLQBVSA-M
XLogP-3.84
TPSA140.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 5-3.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate
CID 53398703
[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 11077480
2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride
CID 90469824
[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate
CID 14647133
[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate
CID 18710680
sodium;hydride;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 173252787
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 71750727
sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
CID 140742774
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol
CID 142421207
(3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139025062

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate?
The IUPAC name of 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) is sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate?
The canonical SMILES for sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate is CC(C)NCC(COc1cccc2ccccc12)O[C@H]1OC(C(=O)[O-])[C@H](O)C(O)[C@H]1O.[Na+].
What is the InChIKey of sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate?
The InChIKey is OSKYDLRSXKTYLZ-CPBYLQBVSA-M. The full InChI is InChI=1S/C22H29NO8.Na/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28;/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28);/q;+1/p-1/t14?,17?,18-,19-,20?,22+;/m1./s1.
What are the key properties of sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate?
sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 457.46 g/mol, XLogP of -3.84, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 45040288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).