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

C23H27FO4S — CID 158347405

IUPAC(3aS,4R,6S,7R,7aS)-4-ethyl-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccc(F)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H27FO4S/c1-4-18-19-20(28-23(2,3)27-19)21(25-14-15-10-12-16(24)13-11-15)22(26-18)29-17-8-6-5-7-9-17/h5-13,18-22H,4,14H2,1-3H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyGRXBITULRQPKMX-CTWRKMMKSA-N
MW418.53 g/mol
LogP5.16
Rot. Bonds6

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

(3aS,4R,6S,7R,7aS)-4-ethyl-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 158347405) has the molecular formula C23H27FO4S and a molecular weight of 418.53 g/mol. Its IUPAC name is (3aS,4R,6S,7R,7aS)-4-ethyl-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,4R,6S,7R,7aS)-4-ethyl-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID158347405
Molecular FormulaC23H27FO4S
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name(3aS,4R,6S,7R,7aS)-4-ethyl-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccc(F)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H27FO4S/c1-4-18-19-20(28-23(2,3)27-19)21(25-14-15-10-12-16(24)13-11-15)22(26-18)29-17-8-6-5-7-9-17/h5-13,18-22H,4,14H2,1-3H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyGRXBITULRQPKMX-CTWRKMMKSA-N
XLogP5.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,6S,7R,7aS)-4-ethyl-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,4R,6S,7R,7aS)-4-ethyl-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,4R,6S,7R,7aS)-4-ethyl-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 158347405) is (3aS,4R,6S,7R,7aS)-4-ethyl-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,4R,6S,7R,7aS)-4-ethyl-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,4R,6S,7R,7aS)-4-ethyl-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is CC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccc(F)cc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4R,6S,7R,7aS)-4-ethyl-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 GRXBITULRQPKMX-CTWRKMMKSA-N. The full InChI is InChI=1S/C23H27FO4S/c1-4-18-19-20(28-23(2,3)27-19)21(25-14-15-10-12-16(24)13-11-15)22(26-18)29-17-8-6-5-7-9-17/h5-13,18-22H,4,14H2,1-3H3/t18-,19+,20+,21-,22+/m1/s1.
What are the key properties of (3aS,4R,6S,7R,7aS)-4-ethyl-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aS,4R,6S,7R,7aS)-4-ethyl-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 418.53 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,7R,7aS)-4-ethyl-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 158347405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).