[(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate

C16H26O6S — CID 67420045

IUPAC[(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate
SMILESCCS[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C16H26O6S/c1-6-23-15-14(20-11(18)8-7-9(2)17)13-12(10(3)19-15)21-16(4,5)22-13/h10,12-15H,6-8H2,1-5H3/t10-,12+,13+,14-,15-/m1/s1
InChIKeyKMAKHHQAXPTVOG-BGNCJLHMSA-N
MW346.45 g/mol
LogP2.29
Rot. Bonds6

About [(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate

[(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate (PubChem CID 67420045) has the molecular formula C16H26O6S and a molecular weight of 346.45 g/mol. Its IUPAC name is [(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate
PubChem CID67420045
Molecular FormulaC16H26O6S
Molecular Weight346.45 g/mol
Exact Mass346.15
IUPAC Name[(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate
SMILESCCS[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C16H26O6S/c1-6-23-15-14(20-11(18)8-7-9(2)17)13-12(10(3)19-15)21-16(4,5)22-13/h10,12-15H,6-8H2,1-5H3/t10-,12+,13+,14-,15-/m1/s1
InChIKeyKMAKHHQAXPTVOG-BGNCJLHMSA-N
XLogP2.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate?
The IUPAC name of [(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate (CID 67420045) is [(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate.
What is the SMILES notation for [(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate?
The canonical SMILES for [(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate is CCS[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)CCC(C)=O.
What is the InChIKey of [(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate?
The InChIKey is KMAKHHQAXPTVOG-BGNCJLHMSA-N. The full InChI is InChI=1S/C16H26O6S/c1-6-23-15-14(20-11(18)8-7-9(2)17)13-12(10(3)19-15)21-16(4,5)22-13/h10,12-15H,6-8H2,1-5H3/t10-,12+,13+,14-,15-/m1/s1.
What are the key properties of [(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate?
[(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate has a molecular weight of 346.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate is sourced from PubChem (CID 67420045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).