(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid

C22H30O10 — CID 162641182

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)OCC(CC)CCCC)c1[2H]
InChIInChI=1S/C22H30O10/c1-3-5-8-12(4-2)11-30-20(28)13-9-6-7-10-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h6-7,9-10,12,15-18,22-25H,3-5,8,11H2,1-2H3,(H,26,27)/t12?,15-,16-,17+,18-,22-/m0/s1/i6D,7D,9D,10D
InChIKeyUDJLVIABEVCMKC-IUJFLSJQSA-N
MW458.50 g/mol
LogP1.11
Rot. Bonds10

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid (PubChem CID 162641182) has the molecular formula C22H30O10 and a molecular weight of 458.50 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid
PubChem CID162641182
Molecular FormulaC22H30O10
Molecular Weight458.50 g/mol
Exact Mass458.21
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)OCC(CC)CCCC)c1[2H]
InChIInChI=1S/C22H30O10/c1-3-5-8-12(4-2)11-30-20(28)13-9-6-7-10-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h6-7,9-10,12,15-18,22-25H,3-5,8,11H2,1-2H3,(H,26,27)/t12?,15-,16-,17+,18-,22-/m0/s1/i6D,7D,9D,10D
InChIKeyUDJLVIABEVCMKC-IUJFLSJQSA-N
XLogP1.11
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid
CID 71750783
(3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid
CID 139024666
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid
CID 53477719
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid
CID 164916098
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid
CID 163005394
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086
(2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118353295
tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855031

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid (CID 162641182) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid is [2H]c1c([2H])c([2H])c(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)OCC(CC)CCCC)c1[2H].
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid?
The InChIKey is UDJLVIABEVCMKC-IUJFLSJQSA-N. The full InChI is InChI=1S/C22H30O10/c1-3-5-8-12(4-2)11-30-20(28)13-9-6-7-10-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h6-7,9-10,12,15-18,22-25H,3-5,8,11H2,1-2H3,(H,26,27)/t12?,15-,16-,17+,18-,22-/m0/s1/i6D,7D,9D,10D.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid has a molecular weight of 458.50 g/mol, XLogP of 1.11, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162641182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).