[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate

C17H30O12 — CID 23304501

About [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate

[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate (PubChem CID 23304501) has the molecular formula C17H30O12 and a molecular weight of 426.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
• PubChem CID: 23304501
• Molecular Formula: C17H30O12
• Molecular Weight: 426.42 g/mol
• Exact Mass: 426.17
• IUPAC Name: [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
• SMILES: CC(C)CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H30O12/c1-7(2)3-10(20)26-5-9-11(21)13(23)14(24)16(27-9)29-17(6-19)15(25)12(22)8(4-18)28-17/h7-9,11-16,18-19,21-25H,3-6H2,1-2H3/t8-,9+,11+,12-,13+,14+,15-,16+,17-/m0/s1
• InChIKey: VEILWHLPRZUKMJ-KBLFHPHSSA-N
• XLogP: -3.80
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	426.42
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate (CID 23304501) is [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate?

The InChIKey is VEILWHLPRZUKMJ-KBLFHPHSSA-N. The full InChI is InChI=1S/C17H30O12/c1-7(2)3-10(20)26-5-9-11(21)13(23)14(24)16(27-9)29-17(6-19)15(25)12(22)8(4-18)28-17/h7-9,11-16,18-19,21-25H,3-6H2,1-2H3/t8-,9+,11+,12-,13+,14+,15-,16+,17-/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate?

[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate has a molecular weight of 426.42 g/mol, XLogP of -3.80, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 23304501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).