sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C26H25NaO9 — CID 169438093

IUPACsodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1O[C@@H](Oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C26H26O9.Na/c27-21-22(28)24(25(30)31)35-26(23(21)29)34-20-12-18(32-14-16-7-3-1-4-8-16)11-19(13-20)33-15-17-9-5-2-6-10-17;/h1-13,21-24,26-29H,14-15H2,(H,30,31);/q;+1/p-1/t21-,22-,23+,24-,26+;/m0./s1
InChIKeyKGIQPOMFYOXQJK-HEJOKCJASA-M
MW504.47 g/mol
LogP-2.22
Rot. Bonds9

About sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 169438093) has the molecular formula C26H25NaO9 and a molecular weight of 504.47 g/mol. Its IUPAC name is sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID169438093
Molecular FormulaC26H25NaO9
Molecular Weight504.47 g/mol
Exact Mass504.14
IUPAC Namesodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1O[C@@H](Oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C26H26O9.Na/c27-21-22(28)24(25(30)31)35-26(23(21)29)34-20-12-18(32-14-16-7-3-1-4-8-16)11-19(13-20)33-15-17-9-5-2-6-10-17;/h1-13,21-24,26-29H,14-15H2,(H,30,31);/q;+1/p-1/t21-,22-,23+,24-,26+;/m0./s1
InChIKeyKGIQPOMFYOXQJK-HEJOKCJASA-M
XLogP-2.22
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 5-2.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 169438093) is sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is O=C([O-])[C@H]1O[C@@H](Oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is KGIQPOMFYOXQJK-HEJOKCJASA-M. The full InChI is InChI=1S/C26H26O9.Na/c27-21-22(28)24(25(30)31)35-26(23(21)29)34-20-12-18(32-14-16-7-3-1-4-8-16)11-19(13-20)33-15-17-9-5-2-6-10-17;/h1-13,21-24,26-29H,14-15H2,(H,30,31);/q;+1/p-1/t21-,22-,23+,24-,26+;/m0./s1.
What are the key properties of sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 504.47 g/mol, XLogP of -2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 169438093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).