(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid

C24H23NO10 — CID 91810533

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid
SMILESO=C(CCc1nc(-c2ccc(O)cc2)c(-c2ccccc2)o1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H23NO10/c26-14-8-6-12(7-9-14)17-21(13-4-2-1-3-5-13)33-15(25-17)10-11-16(27)34-24-20(30)18(28)19(29)22(35-24)23(31)32/h1-9,18-20,22,24,26,28-30H,10-11H2,(H,31,32)/t18-,19-,20+,22-,24+/m0/s1
InChIKeyGQCBWWAUYHUJOD-MJRVOHGCSA-N
MW485.45 g/mol
LogP1.08
Rot. Bonds7

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid (PubChem CID 91810533) has the molecular formula C24H23NO10 and a molecular weight of 485.45 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid
PubChem CID91810533
Molecular FormulaC24H23NO10
Molecular Weight485.45 g/mol
Exact Mass485.13
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid
SMILESO=C(CCc1nc(-c2ccc(O)cc2)c(-c2ccccc2)o1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H23NO10/c26-14-8-6-12(7-9-14)17-21(13-4-2-1-3-5-13)33-15(25-17)10-11-16(27)34-24-20(30)18(28)19(29)22(35-24)23(31)32/h1-9,18-20,22,24,26,28-30H,10-11H2,(H,31,32)/t18-,19-,20+,22-,24+/m0/s1
InChIKeyGQCBWWAUYHUJOD-MJRVOHGCSA-N
XLogP1.08
TPSA179.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid (CID 91810533) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid is O=C(CCc1nc(-c2ccc(O)cc2)c(-c2ccccc2)o1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid?
The InChIKey is GQCBWWAUYHUJOD-MJRVOHGCSA-N. The full InChI is InChI=1S/C24H23NO10/c26-14-8-6-12(7-9-14)17-21(13-4-2-1-3-5-13)33-15(25-17)10-11-16(27)34-24-20(30)18(28)19(29)22(35-24)23(31)32/h1-9,18-20,22,24,26,28-30H,10-11H2,(H,31,32)/t18-,19-,20+,22-,24+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid has a molecular weight of 485.45 g/mol, XLogP of 1.08, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid is sourced from PubChem (CID 91810533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).