sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C26H31ClF3NaO10 — CID 71467990

IUPACsodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCCC1CC2CC(Cl)CC(C2)C12OOC2(OCC(F)(F)F)c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1.[Na+]
InChIInChI=1S/C26H32ClF3O10.Na/c1-2-13-6-12-7-15(9-16(27)8-12)25(13)26(40-39-25,36-11-24(28,29)30)14-4-3-5-17(10-14)37-23-20(33)18(31)19(32)21(38-23)22(34)35;/h3-5,10,12-13,15-16,18-21,23,31-33H,2,6-9,11H2,1H3,(H,34,35);/q;+1/p-1/t12?,13?,15?,16?,18-,19-,20+,21-,23+,25?,26?;/m0./s1
InChIKeyBJNBYYNAZZYFLJ-NCZMRSOWSA-M
MW618.96 g/mol
LogP-1.49
Rot. Bonds7

About sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 71467990) has the molecular formula C26H31ClF3NaO10 and a molecular weight of 618.96 g/mol. Its IUPAC name is sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID71467990
Molecular FormulaC26H31ClF3NaO10
Molecular Weight618.96 g/mol
Exact Mass618.15
IUPAC Namesodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCCC1CC2CC(Cl)CC(C2)C12OOC2(OCC(F)(F)F)c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1.[Na+]
InChIInChI=1S/C26H32ClF3O10.Na/c1-2-13-6-12-7-15(9-16(27)8-12)25(13)26(40-39-25,36-11-24(28,29)30)14-4-3-5-17(10-14)37-23-20(33)18(31)19(32)21(38-23)22(34)35;/h3-5,10,12-13,15-16,18-21,23,31-33H,2,6-9,11H2,1H3,(H,34,35);/q;+1/p-1/t12?,13?,15?,16?,18-,19-,20+,21-,23+,25?,26?;/m0./s1
InChIKeyBJNBYYNAZZYFLJ-NCZMRSOWSA-M
XLogP-1.49
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.96
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 71467990) is sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is CCC1CC2CC(Cl)CC(C2)C12OOC2(OCC(F)(F)F)c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1.[Na+].
What is the InChIKey of sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is BJNBYYNAZZYFLJ-NCZMRSOWSA-M. The full InChI is InChI=1S/C26H32ClF3O10.Na/c1-2-13-6-12-7-15(9-16(27)8-12)25(13)26(40-39-25,36-11-24(28,29)30)14-4-3-5-17(10-14)37-23-20(33)18(31)19(32)21(38-23)22(34)35;/h3-5,10,12-13,15-16,18-21,23,31-33H,2,6-9,11H2,1H3,(H,34,35);/q;+1/p-1/t12?,13?,15?,16?,18-,19-,20+,21-,23+,25?,26?;/m0./s1.
What are the key properties of sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 618.96 g/mol, XLogP of -1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S,4S,5R,6S)-6-[3-[7-chloro-3-ethyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-2,4'-dioxetane]-3'-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 71467990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).