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

C15H16O5S2 — CID 134844699

IUPAC[(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-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(=S)OC21
InChIInChI=1S/C15H16O5S2/c1-8-11(18-9(2)16)12-13(20-15(21)19-12)14(17-8)22-10-6-4-3-5-7-10/h3-8,11-14H,1-2H3/t8?,11-,12?,13?,14-/m1/s1
InChIKeyIQJDCDDDPDHTQV-CWIGPELTSA-N
MW340.42 g/mol
LogP2.52
Rot. Bonds3

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

[(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 134844699) has the molecular formula C15H16O5S2 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
PubChem CID134844699
Molecular FormulaC15H16O5S2
Molecular Weight340.42 g/mol
Exact Mass340.04
IUPAC Name[(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-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(=S)OC21
InChIInChI=1S/C15H16O5S2/c1-8-11(18-9(2)16)12-13(20-15(21)19-12)14(17-8)22-10-6-4-3-5-7-10/h3-8,11-14H,1-2H3/t8?,11-,12?,13?,14-/m1/s1
InChIKeyIQJDCDDDPDHTQV-CWIGPELTSA-N
XLogP2.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
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CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
[(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
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11247665

Frequently Asked Questions

What is the IUPAC name of [(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The IUPAC name of [(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 134844699) is [(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.
What is the SMILES notation for [(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The canonical SMILES for [(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-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(=S)OC21.
What is the InChIKey of [(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The InChIKey is IQJDCDDDPDHTQV-CWIGPELTSA-N. The full InChI is InChI=1S/C15H16O5S2/c1-8-11(18-9(2)16)12-13(20-15(21)19-12)14(17-8)22-10-6-4-3-5-7-10/h3-8,11-14H,1-2H3/t8?,11-,12?,13?,14-/m1/s1.
What are the key properties of [(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
[(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 340.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7R)-6-methyl-4-phenylsulfanyl-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 134844699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).