[(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate

C14H24O12 — CID 91850704

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

[(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 91850704) has the molecular formula C14H24O12 and a molecular weight of 384.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
• PubChem CID: 91850704
• Molecular Formula: C14H24O12
• Molecular Weight: 384.33 g/mol
• Exact Mass: 384.13
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1CO
• InChI: InChI=1S/C14H24O12/c1-5(18)23-11-7(3-16)24-13(10(21)9(11)20)26-14(4-17)12(22)8(19)6(2-15)25-14/h6-13,15-17,19-22H,2-4H2,1H3/t6-,7-,8-,9-,10-,11-,12+,13+,14+/m1/s1
• InChIKey: NLVVBTJVWYUMHG-VPQQTISASA-N
• XLogP: -4.82
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	384.33
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate (CID 91850704) is [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate.

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

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

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

The InChIKey is NLVVBTJVWYUMHG-VPQQTISASA-N. The full InChI is InChI=1S/C14H24O12/c1-5(18)23-11-7(3-16)24-13(10(21)9(11)20)26-14(4-17)12(22)8(19)6(2-15)25-14/h6-13,15-17,19-22H,2-4H2,1H3/t6-,7-,8-,9-,10-,11-,12+,13+,14+/m1/s1.

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

[(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 384.33 g/mol, XLogP of -4.82, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 91850704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).