2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide

C19H35NO7S — CID 123988311

About 2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide

2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide (PubChem CID 123988311) has the molecular formula C19H35NO7S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide
• PubChem CID: 123988311
• Molecular Formula: C19H35NO7S
• Molecular Weight: 421.56 g/mol
• Exact Mass: 421.21
• IUPAC Name: 2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide
• SMILES: CC(O)C(=O)NC(C)(C)CC(C)(C)CCSC1OC2(O)C(CO)C(O)C(O)C12
• InChI: InChI=1S/C19H35NO7S/c1-10(22)15(25)20-18(4,5)9-17(2,3)6-7-28-16-12-14(24)13(23)11(8-21)19(12,26)27-16/h10-14,16,21-24,26H,6-9H2,1-5H3,(H,20,25)
• InChIKey: SFWCBCQVHANASJ-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 139.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.56
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide?

The IUPAC name of 2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide (CID 123988311) is 2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide.

What is the SMILES notation for 2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide?

The canonical SMILES for 2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide is CC(O)C(=O)NC(C)(C)CC(C)(C)CCSC1OC2(O)C(CO)C(O)C(O)C12.

What is the InChIKey of 2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide?

The InChIKey is SFWCBCQVHANASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO7S/c1-10(22)15(25)20-18(4,5)9-17(2,3)6-7-28-16-12-14(24)13(23)11(8-21)19(12,26)27-16/h10-14,16,21-24,26H,6-9H2,1-5H3,(H,20,25).

What are the key properties of 2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide?

2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide has a molecular weight of 421.56 g/mol, XLogP of -0.19, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]propanamide is sourced from PubChem (CID 123988311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).