2-methyl-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

C20H37NO6S — CID 123462506

IUPAC2-methyl-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
SMILESCC(C)C(=O)NC(C)(C)CC(C)(C)CCSC1OC2(O)C(CO)C(O)C(O)C12
InChIInChI=1S/C20H37NO6S/c1-11(2)16(25)21-19(5,6)10-18(3,4)7-8-28-17-13-15(24)14(23)12(9-22)20(13,26)27-17/h11-15,17,22-24,26H,7-10H2,1-6H3,(H,21,25)
InChIKeyRDWSKPNYUVMBIE-UHFFFAOYSA-N
MW419.58 g/mol
LogP1.08
Rot. Bonds9

About 2-methyl-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-methyl-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 123462506) has the molecular formula C20H37NO6S and a molecular weight of 419.58 g/mol. Its IUPAC name is 2-methyl-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 Name2-methyl-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 CID123462506
Molecular FormulaC20H37NO6S
Molecular Weight419.58 g/mol
Exact Mass419.23
IUPAC Name2-methyl-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
SMILESCC(C)C(=O)NC(C)(C)CC(C)(C)CCSC1OC2(O)C(CO)C(O)C(O)C12
InChIInChI=1S/C20H37NO6S/c1-11(2)16(25)21-19(5,6)10-18(3,4)7-8-28-17-13-15(24)14(23)12(9-22)20(13,26)27-17/h11-15,17,22-24,26H,7-10H2,1-6H3,(H,21,25)
InChIKeyRDWSKPNYUVMBIE-UHFFFAOYSA-N
XLogP1.08
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-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-methyl-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 123462506) is 2-methyl-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-methyl-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-methyl-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(C)C(=O)NC(C)(C)CC(C)(C)CCSC1OC2(O)C(CO)C(O)C(O)C12.
What is the InChIKey of 2-methyl-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 RDWSKPNYUVMBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO6S/c1-11(2)16(25)21-19(5,6)10-18(3,4)7-8-28-17-13-15(24)14(23)12(9-22)20(13,26)27-17/h11-15,17,22-24,26H,7-10H2,1-6H3,(H,21,25).
What are the key properties of 2-methyl-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-methyl-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 419.58 g/mol, XLogP of 1.08, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-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 123462506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).