1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one

C16H26O12 — CID 141046432

About 1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one

1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one (PubChem CID 141046432) has the molecular formula C16H26O12 and a molecular weight of 410.37 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one
• PubChem CID: 141046432
• Molecular Formula: C16H26O12
• Molecular Weight: 410.37 g/mol
• Exact Mass: 410.14
• IUPAC Name: 1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1(C)O
• InChI: InChI=1S/C16H26O12/c1-3-9(20)16(14(2,25)12(23)10(21)8(5-18)27-16)28-15(6-19)13(24)11(22)7(4-17)26-15/h3,7-8,10-13,17-19,21-25H,1,4-6H2,2H3/t7-,8-,10-,11-,12+,13+,14-,15?,16+/m1/s1
• InChIKey: PSQQYIVSLRULHF-JEPOSLTPSA-N
• XLogP: -4.88
• TPSA: 206.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	410.37
LogP ≤ 5	-4.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one (CID 141046432) is 1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one is C=CC(=O)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1(C)O.

What is the InChIKey of 1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one?

The InChIKey is PSQQYIVSLRULHF-JEPOSLTPSA-N. The full InChI is InChI=1S/C16H26O12/c1-3-9(20)16(14(2,25)12(23)10(21)8(5-18)27-16)28-15(6-19)13(24)11(22)7(4-17)26-15/h3,7-8,10-13,17-19,21-25H,1,4-6H2,2H3/t7-,8-,10-,11-,12+,13+,14-,15?,16+/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one?

1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one has a molecular weight of 410.37 g/mol, XLogP of -4.88, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 141046432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).