[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate

C22H38O17 — CID 100973801

About [(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate

[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate (PubChem CID 100973801) has the molecular formula C22H38O17 and a molecular weight of 574.53 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate
• PubChem CID: 100973801
• Molecular Formula: C22H38O17
• Molecular Weight: 574.53 g/mol
• Exact Mass: 574.21
• IUPAC Name: [(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate
• SMILES: CCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C22H38O17/c1-2-3-11(26)34-6-10-14(29)19(37-20-17(32)15(30)12(27)8(4-23)35-20)22(7-25,38-10)39-21-18(33)16(31)13(28)9(5-24)36-21/h8-10,12-21,23-25,27-33H,2-7H2,1H3/t8-,9-,10-,12-,13-,14-,15+,16+,17-,18-,19+,20-,21-,22+/m1/s1
• InChIKey: ALZKNGFCFVYNQR-QKSCLUAFSA-N
• XLogP: -6.22
• TPSA: 274.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.53
LogP ≤ 5	-6.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate?

The IUPAC name of [(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate (CID 100973801) is [(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate.

What is the SMILES notation for [(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate?

The canonical SMILES for [(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate?

The InChIKey is ALZKNGFCFVYNQR-QKSCLUAFSA-N. The full InChI is InChI=1S/C22H38O17/c1-2-3-11(26)34-6-10-14(29)19(37-20-17(32)15(30)12(27)8(4-23)35-20)22(7-25,38-10)39-21-18(33)16(31)13(28)9(5-24)36-21/h8-10,12-21,23-25,27-33H,2-7H2,1H3/t8-,9-,10-,12-,13-,14-,15+,16+,17-,18-,19+,20-,21-,22+/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate?

[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate has a molecular weight of 574.53 g/mol, XLogP of -6.22, 11 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxolan-2-yl]methyl butanoate is sourced from PubChem (CID 100973801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).