(2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

C17H24O5S — CID 132521045

IUPAC(2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESCO[C@H]1[C@@H]2OCC[C@H](OC)[C@H]2O[C@H](Sc2ccccc2)[C@H]1OC
InChIInChI=1S/C17H24O5S/c1-18-12-9-10-21-15-13(12)22-17(16(20-3)14(15)19-2)23-11-7-5-4-6-8-11/h4-8,12-17H,9-10H2,1-3H3/t12-,13+,14-,15+,16-,17+/m0/s1
InChIKeyZLOHAZQZFMDDRA-QROFKTNTSA-N
MW340.44 g/mol
LogP2.34
Rot. Bonds5

About (2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

(2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (PubChem CID 132521045) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is (2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.

Molecular Properties

Compound Name(2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
PubChem CID132521045
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Name(2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESCO[C@H]1[C@@H]2OCC[C@H](OC)[C@H]2O[C@H](Sc2ccccc2)[C@H]1OC
InChIInChI=1S/C17H24O5S/c1-18-12-9-10-21-15-13(12)22-17(16(20-3)14(15)19-2)23-11-7-5-4-6-8-11/h4-8,12-17H,9-10H2,1-3H3/t12-,13+,14-,15+,16-,17+/m0/s1
InChIKeyZLOHAZQZFMDDRA-QROFKTNTSA-N
XLogP2.34
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
(2S,3R,4S,5R,6R)-2-((4-fluorophenyl)thio)-3,4,5-trimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran
CID 163409523
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905
Phenyl 2,3,4,6-Tetra-O-acetyl-1-thio-|A-D-mannopyranoside
CID 10993883
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11247665
[(3R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 121233835
[(3R,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 134830630
[1-(Tert-Butoxycarbonyl)-5-(methoxycarbonyl)pyrrol-2-yl]boronic Acid
CID 134943752
4,5-Dimethoxy-6-(methoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 397410
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-fluoro-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 16111104

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The IUPAC name of (2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (CID 132521045) is (2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.
What is the SMILES notation for (2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The canonical SMILES for (2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is CO[C@H]1[C@@H]2OCC[C@H](OC)[C@H]2O[C@H](Sc2ccccc2)[C@H]1OC.
What is the InChIKey of (2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The InChIKey is ZLOHAZQZFMDDRA-QROFKTNTSA-N. The full InChI is InChI=1S/C17H24O5S/c1-18-12-9-10-21-15-13(12)22-17(16(20-3)14(15)19-2)23-11-7-5-4-6-8-11/h4-8,12-17H,9-10H2,1-3H3/t12-,13+,14-,15+,16-,17+/m0/s1.
What are the key properties of (2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
(2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran has a molecular weight of 340.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is sourced from PubChem (CID 132521045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).