(2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one

C21H30O11 — CID 163040420

About (2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one

(2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one (PubChem CID 163040420) has the molecular formula C21H30O11 and a molecular weight of 458.46 g/mol. Its IUPAC name is (2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one.

Molecular Properties

• Compound Name: (2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one
• PubChem CID: 163040420
• Molecular Formula: C21H30O11
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.18
• IUPAC Name: (2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one
• SMILES: C[C@@H](CCc1ccc(O)cc1)O[C@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)C(=O)[C@H]1O
• InChI: InChI=1S/C21H30O11/c1-11(2-3-12-4-6-13(23)7-5-12)31-19-17(26)16(25)15(24)14(32-19)8-29-20-18(27)21(28,9-22)10-30-20/h4-7,11,14-15,17-20,22-24,26-28H,2-3,8-10H2,1H3/t11-,14+,15-,17+,18-,19-,20-,21+/m0/s1
• InChIKey: OJCCBZNOKPTSRB-SSKBIZGFSA-N
• XLogP: -1.80
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one?

The IUPAC name of (2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one (CID 163040420) is (2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one.

What is the SMILES notation for (2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one?

The canonical SMILES for (2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one is C[C@@H](CCc1ccc(O)cc1)O[C@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)C(=O)[C@H]1O.

What is the InChIKey of (2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one?

The InChIKey is OJCCBZNOKPTSRB-SSKBIZGFSA-N. The full InChI is InChI=1S/C21H30O11/c1-11(2-3-12-4-6-13(23)7-5-12)31-19-17(26)16(25)15(24)14(32-19)8-29-20-18(27)21(28,9-22)10-30-20/h4-7,11,14-15,17-20,22-24,26-28H,2-3,8-10H2,1H3/t11-,14+,15-,17+,18-,19-,20-,21+/m0/s1.

What are the key properties of (2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one?

(2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one has a molecular weight of 458.46 g/mol, XLogP of -1.80, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5S,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one is sourced from PubChem (CID 163040420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).