6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one

C19H35NO8 — CID 167567681

About 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one

6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one (PubChem CID 167567681) has the molecular formula C19H35NO8 and a molecular weight of 405.49 g/mol. Its IUPAC name is 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one
• PubChem CID: 167567681
• Molecular Formula: C19H35NO8
• Molecular Weight: 405.49 g/mol
• Exact Mass: 405.24
• IUPAC Name: 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one
• SMILES: COC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCOC1OC(CO)[C@H](O)[C@H](O)[C@@H]1C
• InChI: InChI=1S/C19H35NO8/c1-12-17(24)18(25)15(10-21)28-19(12)27-7-5-3-4-6-16(23)20-9-14(22)8-13(20)11-26-2/h12-15,17-19,21-22,24-25H,3-11H2,1-2H3/t12-,13-,14+,15?,17+,18-,19?/m0/s1
• InChIKey: NLHWUCFDVAAGFQ-XFMHRBDESA-N
• XLogP: -0.75
• TPSA: 128.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.49
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one?

The IUPAC name of 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one (CID 167567681) is 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one.

What is the SMILES notation for 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one?

The canonical SMILES for 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one is COC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCOC1OC(CO)[C@H](O)[C@H](O)[C@@H]1C.

What is the InChIKey of 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one?

The InChIKey is NLHWUCFDVAAGFQ-XFMHRBDESA-N. The full InChI is InChI=1S/C19H35NO8/c1-12-17(24)18(25)15(10-21)28-19(12)27-7-5-3-4-6-16(23)20-9-14(22)8-13(20)11-26-2/h12-15,17-19,21-22,24-25H,3-11H2,1-2H3/t12-,13-,14+,15?,17+,18-,19?/m0/s1.

What are the key properties of 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one?

6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one has a molecular weight of 405.49 g/mol, XLogP of -0.75, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 167567681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).