(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(heptoxymethyl)oxane-3,4,5-triol

C19H36O11 — CID 175206845

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

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(heptoxymethyl)oxane-3,4,5-triol (PubChem CID 175206845) has the molecular formula C19H36O11 and a molecular weight of 440.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(heptoxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(heptoxymethyl)oxane-3,4,5-triol
• PubChem CID: 175206845
• Molecular Formula: C19H36O11
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.23
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(heptoxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCOC[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/C19H36O11/c1-2-3-4-5-6-7-27-9-12-13(22)15(24)16(25)18(28-12)30-19(10-21)17(26)14(23)11(8-20)29-19/h11-18,20-26H,2-10H2,1H3/t11-,12-,13-,14-,15+,16-,17+,18-,19+/m1/s1
• InChIKey: UFELRVWTULZUBZ-ZSOARRGESA-N
• XLogP: -2.40
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(heptoxymethyl)oxane-3,4,5-triol (CID 175206845) is (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(heptoxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(heptoxymethyl)oxane-3,4,5-triol is CCCCCCCOC[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,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(heptoxymethyl)oxane-3,4,5-triol?

The InChIKey is UFELRVWTULZUBZ-ZSOARRGESA-N. The full InChI is InChI=1S/C19H36O11/c1-2-3-4-5-6-7-27-9-12-13(22)15(24)16(25)18(28-12)30-19(10-21)17(26)14(23)11(8-20)29-19/h11-18,20-26H,2-10H2,1H3/t11-,12-,13-,14-,15+,16-,17+,18-,19+/m1/s1.

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

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(heptoxymethyl)oxane-3,4,5-triol has a molecular weight of 440.49 g/mol, XLogP of -2.40, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(heptoxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 175206845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).