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

C13H22O5S — CID 11644981

IUPAC[(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCCS[C@H]1O[C@@H](C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C13H22O5S/c1-6-19-12-11(16-8(3)14)10-9(7(2)15-12)17-13(4,5)18-10/h7,9-12H,6H2,1-5H3/t7-,9+,10+,11-,12+/m0/s1
InChIKeyGJBMQPJLKOBPMZ-VSYPEIIYSA-N
MW290.38 g/mol
LogP1.94
Rot. Bonds3

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

[(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 11644981) has the molecular formula C13H22O5S and a molecular weight of 290.38 g/mol. Its IUPAC name is [(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
PubChem CID11644981
Molecular FormulaC13H22O5S
Molecular Weight290.38 g/mol
Exact Mass290.12
IUPAC Name[(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCCS[C@H]1O[C@@H](C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C13H22O5S/c1-6-19-12-11(16-8(3)14)10-9(7(2)15-12)17-13(4,5)18-10/h7,9-12H,6H2,1-5H3/t7-,9+,10+,11-,12+/m0/s1
InChIKeyGJBMQPJLKOBPMZ-VSYPEIIYSA-N
XLogP1.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Methyl 2,3,4-tri-O-acetyl-6-deoxy-1-thio-beta-L-galactopyranoside
CID 14131721
[(2R,3S)-2,3-diacetyloxy-3-[(4S,5S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] acetate
CID 394925
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate
CID 14131720
[2,3-Diacetoxy-3-[5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] acetate
CID 496776
[(2S,3S,4R,5R,6S)-4,5-Diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
CID 11382053
[(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
CID 11448780
Ethyl 2,3,4-tri-O-acetyl-1-thio-beta-L-rhamnopyranoside
CID 14462553
[(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate
CID 15704780
[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 23266556
(7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate
CID 74039305
[(2R,3S,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 90944934
[(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate
CID 134855169

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The IUPAC name of [(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 11644981) is [(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.
What is the SMILES notation for [(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The canonical SMILES for [(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is CCS[C@H]1O[C@@H](C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The InChIKey is GJBMQPJLKOBPMZ-VSYPEIIYSA-N. The full InChI is InChI=1S/C13H22O5S/c1-6-19-12-11(16-8(3)14)10-9(7(2)15-12)17-13(4,5)18-10/h7,9-12H,6H2,1-5H3/t7-,9+,10+,11-,12+/m0/s1.
What are the key properties of [(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
[(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 290.38 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 11644981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).