(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid

C21H22O12 — CID 71511815

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid (PubChem CID 71511815) has the molecular formula C21H22O12 and a molecular weight of 466.40 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 71511815
• Molecular Formula: C21H22O12
• Molecular Weight: 466.40 g/mol
• Exact Mass: 466.11
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1O[C@@H](Oc2ccc([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H22O12/c22-8-4-10(23)9-6-12(25)18(31-14(9)5-8)7-1-2-13(11(24)3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15-,16-,17+,18+,19-,21+/m0/s1
• InChIKey: FXAMKGHSKXKNHR-FSDQAXRCSA-N
• XLogP: -0.89
• TPSA: 206.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	466.40
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid (CID 71511815) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](Oc2ccc([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid?

The InChIKey is FXAMKGHSKXKNHR-FSDQAXRCSA-N. The full InChI is InChI=1S/C21H22O12/c22-8-4-10(23)9-6-12(25)18(31-14(9)5-8)7-1-2-13(11(24)3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15-,16-,17+,18+,19-,21+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 466.40 g/mol, XLogP of -0.89, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 71511815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).