(3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one

C10H13FO3 — CID 45115835

IUPAC(3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2C(=O)C=C[C@@](C)(F)[C@@H]2O1
InChIInChI=1S/C10H13FO3/c1-9(2)13-7-6(12)4-5-10(3,11)8(7)14-9/h4-5,7-8H,1-3H3/t7-,8-,10-/m1/s1
InChIKeyYZCVSTNGJHRUTC-NQMVMOMDSA-N
MW200.21 g/mol
LogP1.37
Rot. Bonds

About (3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one

(3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one (PubChem CID 45115835) has the molecular formula C10H13FO3 and a molecular weight of 200.21 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one
PubChem CID45115835
Molecular FormulaC10H13FO3
Molecular Weight200.21 g/mol
Exact Mass200.08
IUPAC Name(3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2C(=O)C=C[C@@](C)(F)[C@@H]2O1
InChIInChI=1S/C10H13FO3/c1-9(2)13-7-6(12)4-5-10(3,11)8(7)14-9/h4-5,7-8H,1-3H3/t7-,8-,10-/m1/s1
InChIKeyYZCVSTNGJHRUTC-NQMVMOMDSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one (CID 45115835) is (3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one is CC1(C)O[C@@H]2C(=O)C=C[C@@](C)(F)[C@@H]2O1.
What is the InChIKey of (3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one?
The InChIKey is YZCVSTNGJHRUTC-NQMVMOMDSA-N. The full InChI is InChI=1S/C10H13FO3/c1-9(2)13-7-6(12)4-5-10(3,11)8(7)14-9/h4-5,7-8H,1-3H3/t7-,8-,10-/m1/s1.
What are the key properties of (3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one?
(3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one has a molecular weight of 200.21 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one is sourced from PubChem (CID 45115835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).