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

C17H22O5S — CID 164671253

IUPAC[(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCC(=O)O[C@H]1C(C)O[C@@H](Sc2ccccc2)C2OC(C)(C)OC21
InChIInChI=1S/C17H22O5S/c1-10-13(20-11(2)18)14-15(22-17(3,4)21-14)16(19-10)23-12-8-6-5-7-9-12/h5-10,13-16H,1-4H3/t10?,13-,14?,15?,16-/m0/s1
InChIKeyYXXOPDXQLPQFCF-FVRJHXOCSA-N
MW338.43 g/mol
LogP2.98
Rot. Bonds3

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

[(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 164671253) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is [(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
PubChem CID164671253
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name[(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCC(=O)O[C@H]1C(C)O[C@@H](Sc2ccccc2)C2OC(C)(C)OC21
InChIInChI=1S/C17H22O5S/c1-10-13(20-11(2)18)14-15(22-17(3,4)21-14)16(19-10)23-12-8-6-5-7-9-12/h5-10,13-16H,1-4H3/t10?,13-,14?,15?,16-/m0/s1
InChIKeyYXXOPDXQLPQFCF-FVRJHXOCSA-N
XLogP2.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-fluorophenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135034414
[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
CID 135034425
[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate
CID 10993739
[(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate
CID 42639671
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
CID 10451655
Phenyl 2,3,4,6-Tetra-O-acetyl-1-thio-|A-D-mannopyranoside
CID 10993883
Phenyl 2,3,4-tri-O-acetyl-a-L-thiorhamnopyranoside
CID 11188229

Frequently Asked Questions

What is the IUPAC name of [(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The IUPAC name of [(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 164671253) is [(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.
What is the SMILES notation for [(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The canonical SMILES for [(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is CC(=O)O[C@H]1C(C)O[C@@H](Sc2ccccc2)C2OC(C)(C)OC21.
What is the InChIKey of [(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The InChIKey is YXXOPDXQLPQFCF-FVRJHXOCSA-N. The full InChI is InChI=1S/C17H22O5S/c1-10-13(20-11(2)18)14-15(22-17(3,4)21-14)16(19-10)23-12-8-6-5-7-9-12/h5-10,13-16H,1-4H3/t10?,13-,14?,15?,16-/m0/s1.
What are the key properties of [(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
[(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 338.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 164671253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).