6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene

C16H18ClFO4 — CID 139498053

IUPAC6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene
SMILESCC1(C)OC2COC(C3OCC(F)c4cc(Cl)ccc43)C2O1
InChIInChI=1S/C16H18ClFO4/c1-16(2)21-12-7-20-15(14(12)22-16)13-9-4-3-8(17)5-10(9)11(18)6-19-13/h3-5,11-15H,6-7H2,1-2H3
InChIKeyRIFYDWOPRGFAPK-UHFFFAOYSA-N
MW328.77 g/mol
LogP3.34
Rot. Bonds1

About 6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene

6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene (PubChem CID 139498053) has the molecular formula C16H18ClFO4 and a molecular weight of 328.77 g/mol. Its IUPAC name is 6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene
PubChem CID139498053
Molecular FormulaC16H18ClFO4
Molecular Weight328.77 g/mol
Exact Mass328.09
IUPAC Name6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene
SMILESCC1(C)OC2COC(C3OCC(F)c4cc(Cl)ccc43)C2O1
InChIInChI=1S/C16H18ClFO4/c1-16(2)21-12-7-20-15(14(12)22-16)13-9-4-3-8(17)5-10(9)11(18)6-19-13/h3-5,11-15H,6-7H2,1-2H3
InChIKeyRIFYDWOPRGFAPK-UHFFFAOYSA-N
XLogP3.34
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene?
The IUPAC name of 6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene (CID 139498053) is 6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene?
The canonical SMILES for 6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene is CC1(C)OC2COC(C3OCC(F)c4cc(Cl)ccc43)C2O1.
What is the InChIKey of 6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene?
The InChIKey is RIFYDWOPRGFAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFO4/c1-16(2)21-12-7-20-15(14(12)22-16)13-9-4-3-8(17)5-10(9)11(18)6-19-13/h3-5,11-15H,6-7H2,1-2H3.
What are the key properties of 6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene?
6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene has a molecular weight of 328.77 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-4-fluoro-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 139498053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).