(3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C21H23FO4S — CID 138495537

IUPAC(3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCC1(C)O[C@@H]2[C@@H](OCc3ccc(F)cc3)[C@H](Sc3ccccc3)OC[C@@H]2O1
InChIInChI=1S/C21H23FO4S/c1-21(2)25-17-13-24-20(27-16-6-4-3-5-7-16)19(18(17)26-21)23-12-14-8-10-15(22)11-9-14/h3-11,17-20H,12-13H2,1-2H3/t17-,18-,19+,20-/m0/s1
InChIKeyDMCPSPVEGDOWES-HAGHYFMRSA-N
MW390.48 g/mol
LogP4.38
Rot. Bonds5

About (3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

(3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 138495537) has the molecular formula C21H23FO4S and a molecular weight of 390.48 g/mol. Its IUPAC name is (3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID138495537
Molecular FormulaC21H23FO4S
Molecular Weight390.48 g/mol
Exact Mass390.13
IUPAC Name(3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCC1(C)O[C@@H]2[C@@H](OCc3ccc(F)cc3)[C@H](Sc3ccccc3)OC[C@@H]2O1
InChIInChI=1S/C21H23FO4S/c1-21(2)25-17-13-24-20(27-16-6-4-3-5-7-16)19(18(17)26-21)23-12-14-8-10-15(22)11-9-14/h3-11,17-20H,12-13H2,1-2H3/t17-,18-,19+,20-/m0/s1
InChIKeyDMCPSPVEGDOWES-HAGHYFMRSA-N
XLogP4.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 138495537) is (3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is CC1(C)O[C@@H]2[C@@H](OCc3ccc(F)cc3)[C@H](Sc3ccccc3)OC[C@@H]2O1.
What is the InChIKey of (3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is DMCPSPVEGDOWES-HAGHYFMRSA-N. The full InChI is InChI=1S/C21H23FO4S/c1-21(2)25-17-13-24-20(27-16-6-4-3-5-7-16)19(18(17)26-21)23-12-14-8-10-15(22)11-9-14/h3-11,17-20H,12-13H2,1-2H3/t17-,18-,19+,20-/m0/s1.
What are the key properties of (3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 390.48 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7R,7aS)-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 138495537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).