sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate

C18H24NNaO9 — CID 71750727

IUPACsodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCc1cccc(C)c1OCC(C)NC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C18H25NO9.Na/c1-8-5-4-6-9(2)14(8)26-7-10(3)19-18(25)28-17-13(22)11(20)12(21)15(27-17)16(23)24;/h4-6,10-13,15,17,20-22H,7H2,1-3H3,(H,19,25)(H,23,24);/q;+1/p-1/t10?,11-,12-,13+,15-,17-;/m0./s1
InChIKeyHEJJSRPFAUQEMM-BCTACURGSA-M
MW421.38 g/mol
LogP-4.64
Rot. Bonds6

About sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate

sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 71750727) has the molecular formula C18H24NNaO9 and a molecular weight of 421.38 g/mol. Its IUPAC name is sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID71750727
Molecular FormulaC18H24NNaO9
Molecular Weight421.38 g/mol
Exact Mass421.13
IUPAC Namesodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCc1cccc(C)c1OCC(C)NC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C18H25NO9.Na/c1-8-5-4-6-9(2)14(8)26-7-10(3)19-18(25)28-17-13(22)11(20)12(21)15(27-17)16(23)24;/h4-6,10-13,15,17,20-22H,7H2,1-3H3,(H,19,25)(H,23,24);/q;+1/p-1/t10?,11-,12-,13+,15-,17-;/m0./s1
InChIKeyHEJJSRPFAUQEMM-BCTACURGSA-M
XLogP-4.64
TPSA157.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 5-4.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 71750727) is sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate is Cc1cccc(C)c1OCC(C)NC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+].
What is the InChIKey of sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is HEJJSRPFAUQEMM-BCTACURGSA-M. The full InChI is InChI=1S/C18H25NO9.Na/c1-8-5-4-6-9(2)14(8)26-7-10(3)19-18(25)28-17-13(22)11(20)12(21)15(27-17)16(23)24;/h4-6,10-13,15,17,20-22H,7H2,1-3H3,(H,19,25)(H,23,24);/q;+1/p-1/t10?,11-,12-,13+,15-,17-;/m0./s1.
What are the key properties of sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 421.38 g/mol, XLogP of -4.64, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 71750727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).