(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

C23H33NO10 — CID 167163062

IUPAC(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCOC(C)(C)CCNC(=O)c1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)C[C@H](O)[C@H]1O
InChIInChI=1S/C23H33NO10/c1-5-32-23(3,4)8-9-24-20(28)15-10-14(12-31-13(2)25)6-7-17(15)33-22-19(27)16(26)11-18(34-22)21(29)30/h6-7,10,16,18-19,22,26-27H,5,8-9,11-12H2,1-4H3,(H,24,28)(H,29,30)/t16-,18-,19+,22+/m0/s1
InChIKeyWPRQJAALRBETFD-FAGZOMQFSA-N
MW483.51 g/mol
LogP0.98
Rot. Bonds11

About (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 167163062) has the molecular formula C23H33NO10 and a molecular weight of 483.51 g/mol. Its IUPAC name is (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID167163062
Molecular FormulaC23H33NO10
Molecular Weight483.51 g/mol
Exact Mass483.21
IUPAC Name(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCOC(C)(C)CCNC(=O)c1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)C[C@H](O)[C@H]1O
InChIInChI=1S/C23H33NO10/c1-5-32-23(3,4)8-9-24-20(28)15-10-14(12-31-13(2)25)6-7-17(15)33-22-19(27)16(26)11-18(34-22)21(29)30/h6-7,10,16,18-19,22,26-27H,5,8-9,11-12H2,1-4H3,(H,24,28)(H,29,30)/t16-,18-,19+,22+/m0/s1
InChIKeyWPRQJAALRBETFD-FAGZOMQFSA-N
XLogP0.98
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid (CID 167163062) is (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid is CCOC(C)(C)CCNC(=O)c1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)C[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is WPRQJAALRBETFD-FAGZOMQFSA-N. The full InChI is InChI=1S/C23H33NO10/c1-5-32-23(3,4)8-9-24-20(28)15-10-14(12-31-13(2)25)6-7-17(15)33-22-19(27)16(26)11-18(34-22)21(29)30/h6-7,10,16,18-19,22,26-27H,5,8-9,11-12H2,1-4H3,(H,24,28)(H,29,30)/t16-,18-,19+,22+/m0/s1.
What are the key properties of (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 483.51 g/mol, XLogP of 0.98, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167163062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).