(2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol

C21H32O10 — CID 163195302

About (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 163195302) has the molecular formula C21H32O10 and a molecular weight of 444.48 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 163195302
• Molecular Formula: C21H32O10
• Molecular Weight: 444.48 g/mol
• Exact Mass: 444.20
• IUPAC Name: (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: Cc1ccc(C(C)C)cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H32O10/c1-9(2)11-5-4-10(3)13(6-11)29-21-19(17(26)16(25)14(7-22)30-21)31-20-18(27)15(24)12(23)8-28-20/h4-6,9,12,14-27H,7-8H2,1-3H3/t12-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1
• InChIKey: RIDKEHGRORSLIR-UFJNRSSRSA-N
• XLogP: -1.24
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.48
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol (CID 163195302) is (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol is Cc1ccc(C(C)C)cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is RIDKEHGRORSLIR-UFJNRSSRSA-N. The full InChI is InChI=1S/C21H32O10/c1-9(2)11-5-4-10(3)13(6-11)29-21-19(17(26)16(25)14(7-22)30-21)31-20-18(27)15(24)12(23)8-28-20/h4-6,9,12,14-27H,7-8H2,1-3H3/t12-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol?

(2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 444.48 g/mol, XLogP of -1.24, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 163195302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).