(3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one

C9H13FO4 — CID 90820334

IUPAC(3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@@H]2[C@@H](COC(=O)C2(C)F)O1
InChIInChI=1S/C9H13FO4/c1-8(2)13-5-4-12-7(11)9(3,10)6(5)14-8/h5-6H,4H2,1-3H3/t5-,6-,9?/m1/s1
InChIKeyINPXRPZCFDWNOC-RAJUTSIHSA-N
MW204.20 g/mol
LogP0.79
Rot. Bonds

About (3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one

(3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 90820334) has the molecular formula C9H13FO4 and a molecular weight of 204.20 g/mol. Its IUPAC name is (3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID90820334
Molecular FormulaC9H13FO4
Molecular Weight204.20 g/mol
Exact Mass204.08
IUPAC Name(3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@@H]2[C@@H](COC(=O)C2(C)F)O1
InChIInChI=1S/C9H13FO4/c1-8(2)13-5-4-12-7(11)9(3,10)6(5)14-8/h5-6H,4H2,1-3H3/t5-,6-,9?/m1/s1
InChIKeyINPXRPZCFDWNOC-RAJUTSIHSA-N
XLogP0.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one (CID 90820334) is (3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one is CC1(C)O[C@@H]2[C@@H](COC(=O)C2(C)F)O1.
What is the InChIKey of (3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is INPXRPZCFDWNOC-RAJUTSIHSA-N. The full InChI is InChI=1S/C9H13FO4/c1-8(2)13-5-4-12-7(11)9(3,10)6(5)14-8/h5-6H,4H2,1-3H3/t5-,6-,9?/m1/s1.
What are the key properties of (3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
(3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one has a molecular weight of 204.20 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7-fluoro-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 90820334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).