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

C13H24O4S — CID 169106860

IUPAC(3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane
SMILESCC1COC(C)(C)O1.O[C@@H]1CO[C@H]2CCSCC12
InChIInChI=1S/C7H12O2S.C6H12O2/c8-6-3-9-7-1-2-10-4-5(6)7;1-5-4-7-6(2,3)8-5/h5-8H,1-4H2;5H,4H2,1-3H3/t5?,6-,7+;/m1./s1
InChIKeyQQKYASMSSOSXPF-ABIAQHQTSA-N
MW276.40 g/mol
LogP1.66
Rot. Bonds

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

(3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane (PubChem CID 169106860) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is (3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane
PubChem CID169106860
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name(3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane
SMILESCC1COC(C)(C)O1.O[C@@H]1CO[C@H]2CCSCC12
InChIInChI=1S/C7H12O2S.C6H12O2/c8-6-3-9-7-1-2-10-4-5(6)7;1-5-4-7-6(2,3)8-5/h5-8H,1-4H2;5H,4H2,1-3H3/t5?,6-,7+;/m1./s1
InChIKeyQQKYASMSSOSXPF-ABIAQHQTSA-N
XLogP1.66
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aR,6R)-6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 135036779
(3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 135043624
(3aR,4S,6S,7S,7aR)-4-(ethylsulfanyl)-2,2,6-trimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 14462556
(3aR,4S,6R,7S,7aS)-2,2,4-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 14728361
(3aS,4R,6R,7R,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 67062942
2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-ol
CID 124112948
1-[5-(3-Butylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 164091778
(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
(2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol
CID 169106852
(2R)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol
CID 169106869
(3aR,6R,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 172144658
Ethyl 2,3-O-isopropylidene-1-thio-a-L-rhamnopyranoside
CID 10682025

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane?
The IUPAC name of (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) is (3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane.
What is the SMILES notation for (3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane?
The canonical SMILES for (3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane is CC1COC(C)(C)O1.O[C@@H]1CO[C@H]2CCSCC12.
What is the InChIKey of (3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane?
The InChIKey is QQKYASMSSOSXPF-ABIAQHQTSA-N. The full InChI is InChI=1S/C7H12O2S.C6H12O2/c8-6-3-9-7-1-2-10-4-5(6)7;1-5-4-7-6(2,3)8-5/h5-8H,1-4H2;5H,4H2,1-3H3/t5?,6-,7+;/m1./s1.
What are the key properties of (3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane?
(3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane has a molecular weight of 276.40 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane is sourced from PubChem (CID 169106860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).