2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol

C22H36O15 — CID 59550073

About 2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol

2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol (PubChem CID 59550073) has the molecular formula C22H36O15 and a molecular weight of 540.52 g/mol. Its IUPAC name is 2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol
• PubChem CID: 59550073
• Molecular Formula: C22H36O15
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.21
• IUPAC Name: 2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol
• SMILES: C#COCC1OC(OCC2O[C@H](C)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C22H36O15/c1-4-32-6-10-13(25)14(26)17(29)21(36-10)33-7-11-20(15(27)12(24)8(2)34-11)37-22-18(30)16(28)19(31-3)9(5-23)35-22/h1,8-30H,5-7H2,2-3H3/t8-,9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22?/m1/s1
• InChIKey: DQVGCZMEJNIUMF-KLUMAOHNSA-N
• XLogP: -5.23
• TPSA: 226.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	-5.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol (CID 59550073) is 2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol is C#COCC1OC(OCC2O[C@H](C)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol?

The InChIKey is DQVGCZMEJNIUMF-KLUMAOHNSA-N. The full InChI is InChI=1S/C22H36O15/c1-4-32-6-10-13(25)14(26)17(29)21(36-10)33-7-11-20(15(27)12(24)8(2)34-11)37-22-18(30)16(28)19(31-3)9(5-23)35-22/h1,8-30H,5-7H2,2-3H3/t8-,9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22?/m1/s1.

What are the key properties of 2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol?

2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol has a molecular weight of 540.52 g/mol, XLogP of -5.23, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(ethynoxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59550073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).