1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one

C20H36O12 — CID 91022372

About 1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one

1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one (PubChem CID 91022372) has the molecular formula C20H36O12 and a molecular weight of 468.50 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one
• PubChem CID: 91022372
• Molecular Formula: C20H36O12
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.22
• IUPAC Name: 1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one
• SMILES: CCCCCCCC(=O)[C@]1(O)O[C@H](C(O)[C@@]2(O)CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C20H36O12/c1-2-3-4-5-6-7-11(22)20(30)17(27)14(25)13(24)15(32-20)18(28)19(29)9-31-10(8-21)12(23)16(19)26/h10,12-18,21,23-30H,2-9H2,1H3/t10-,12-,13+,14+,15+,16+,17-,18?,19-,20+/m1/s1
• InChIKey: DAEAWWVLPSSOPG-XZTWUCKVSA-N
• XLogP: -3.71
• TPSA: 217.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	468.50
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one?

The IUPAC name of 1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one (CID 91022372) is 1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one.

What is the SMILES notation for 1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one?

The canonical SMILES for 1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one is CCCCCCCC(=O)[C@]1(O)O[C@H](C(O)[C@@]2(O)CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one?

The InChIKey is DAEAWWVLPSSOPG-XZTWUCKVSA-N. The full InChI is InChI=1S/C20H36O12/c1-2-3-4-5-6-7-11(22)20(30)17(27)14(25)13(24)15(32-20)18(28)19(29)9-31-10(8-21)12(23)16(19)26/h10,12-18,21,23-30H,2-9H2,1H3/t10-,12-,13+,14+,15+,16+,17-,18?,19-,20+/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one?

1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one has a molecular weight of 468.50 g/mol, XLogP of -3.71, 10 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one is sourced from PubChem (CID 91022372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).