(7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane

C16H34O4S — CID 169106850

IUPAC(7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane
SMILESC1CC2CSCC[C@@H]2O1.CC.CC1COC(C)(C)O1.CO
InChIInChI=1S/C7H12OS.C6H12O2.C2H6.CH4O/c1-3-8-7-2-4-9-5-6(1)7;1-5-4-7-6(2,3)8-5;2*1-2/h6-7H,1-5H2;5H,4H2,1-3H3;1-2H3;2H,1H3/t6?,7-;;;/m0.../s1
InChIKeyDNUDIMRZOZQSOO-OFMCSWGOSA-N
MW322.51 g/mol
LogP3.32
Rot. Bonds

About (7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane

(7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane (PubChem CID 169106850) has the molecular formula C16H34O4S and a molecular weight of 322.51 g/mol. Its IUPAC name is (7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane
PubChem CID169106850
Molecular FormulaC16H34O4S
Molecular Weight322.51 g/mol
Exact Mass322.22
IUPAC Name(7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane
SMILESC1CC2CSCC[C@@H]2O1.CC.CC1COC(C)(C)O1.CO
InChIInChI=1S/C7H12OS.C6H12O2.C2H6.CH4O/c1-3-8-7-2-4-9-5-6(1)7;1-5-4-7-6(2,3)8-5;2*1-2/h6-7H,1-5H2;5H,4H2,1-3H3;1-2H3;2H,1H3/t6?,7-;;;/m0.../s1
InChIKeyDNUDIMRZOZQSOO-OFMCSWGOSA-N
XLogP3.32
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane with MolForge

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

Launch Full Analysis

Related Compounds

(3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane
CID 169106860

Frequently Asked Questions

What is the IUPAC name of (7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane?
The IUPAC name of (7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane (CID 169106850) is (7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane.
What is the SMILES notation for (7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane?
The canonical SMILES for (7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane is C1CC2CSCC[C@@H]2O1.CC.CC1COC(C)(C)O1.CO.
What is the InChIKey of (7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane?
The InChIKey is DNUDIMRZOZQSOO-OFMCSWGOSA-N. The full InChI is InChI=1S/C7H12OS.C6H12O2.C2H6.CH4O/c1-3-8-7-2-4-9-5-6(1)7;1-5-4-7-6(2,3)8-5;2*1-2/h6-7H,1-5H2;5H,4H2,1-3H3;1-2H3;2H,1H3/t6?,7-;;;/m0.../s1.
What are the key properties of (7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane?
(7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane has a molecular weight of 322.51 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan;ethane;methanol;2,2,4-trimethyl-1,3-dioxolane is sourced from PubChem (CID 169106850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).