[(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate

C19H24O7S — CID 164668933

IUPAC[(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccccc2)C2OC(C)(C)OC2[C@@H]1OC(C)=O
InChIInChI=1S/C19H24O7S/c1-11(20)22-10-14-15(23-12(2)21)16-17(26-19(3,4)25-16)18(24-14)27-13-8-6-5-7-9-13/h5-9,14-18H,10H2,1-4H3/t14?,15-,16?,17?,18-/m1/s1
InChIKeyUJDINYGUSSUPEY-QOGDJRHHSA-N
MW396.46 g/mol
LogP2.52
Rot. Bonds5

About [(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate

[(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate (PubChem CID 164668933) has the molecular formula C19H24O7S and a molecular weight of 396.46 g/mol. Its IUPAC name is [(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate
PubChem CID164668933
Molecular FormulaC19H24O7S
Molecular Weight396.46 g/mol
Exact Mass396.12
IUPAC Name[(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccccc2)C2OC(C)(C)OC2[C@@H]1OC(C)=O
InChIInChI=1S/C19H24O7S/c1-11(20)22-10-14-15(23-12(2)21)16-17(26-19(3,4)25-16)18(24-14)27-13-8-6-5-7-9-13/h5-9,14-18H,10H2,1-4H3/t14?,15-,16?,17?,18-/m1/s1
InChIKeyUJDINYGUSSUPEY-QOGDJRHHSA-N
XLogP2.52
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
[(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,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135034424
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate?
The IUPAC name of [(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate (CID 164668933) is [(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate.
What is the SMILES notation for [(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate?
The canonical SMILES for [(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2ccccc2)C2OC(C)(C)OC2[C@@H]1OC(C)=O.
What is the InChIKey of [(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate?
The InChIKey is UJDINYGUSSUPEY-QOGDJRHHSA-N. The full InChI is InChI=1S/C19H24O7S/c1-11(20)22-10-14-15(23-12(2)21)16-17(26-19(3,4)25-16)18(24-14)27-13-8-6-5-7-9-13/h5-9,14-18H,10H2,1-4H3/t14?,15-,16?,17?,18-/m1/s1.
What are the key properties of [(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate?
[(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate has a molecular weight of 396.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate is sourced from PubChem (CID 164668933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).