(6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one

C10H14O3 — CID 11275395

IUPAC(6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
SMILESC[C@@H]1CC2=C(COCO2)C(=O)[C@H]1C
InChIInChI=1S/C10H14O3/c1-6-3-9-8(4-12-5-13-9)10(11)7(6)2/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyFUCYVWFDPJPGQU-RQJHMYQMSA-N
MW182.22 g/mol
LogP1.49
Rot. Bonds

About (6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one

(6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one (PubChem CID 11275395) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one.

Molecular Properties

Compound Name(6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
PubChem CID11275395
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
SMILESC[C@@H]1CC2=C(COCO2)C(=O)[C@H]1C
InChIInChI=1S/C10H14O3/c1-6-3-9-8(4-12-5-13-9)10(11)7(6)2/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyFUCYVWFDPJPGQU-RQJHMYQMSA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one with MolForge

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Related Compounds

7-hydroxy-6-methyl-6,7-dihydro-4H-cyclopenta[d][1,3]dioxin-5-one
CID 24975569
[(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate
CID 101350280
6-hydroxy-6-methyl-4,7-dihydrocyclopenta[d][1,3]dioxin-5-one
CID 24975565
2,3-dimethylcyclobutan-1-one
CID 544588
cis-(2R,3S)-2,3-dimethylcyclobutan-1-one
CID 22213570
(7R)-7-methyl-1,4-dioxepane-2,5-dione
CID 102007605
(4R)-4-methyloxolan-2-one
CID 5325910
(4S)-4-methyloxolan-2-one
CID 11115993
3,4-dimethyloxolan-2-one
CID 15090448
3,4-dimethyloxan-2-one
CID 13200721
(5S)-5-methyloxan-3-one
CID 15062435
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The IUPAC name of (6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one (CID 11275395) is (6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one.
What is the SMILES notation for (6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The canonical SMILES for (6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one is C[C@@H]1CC2=C(COCO2)C(=O)[C@H]1C.
What is the InChIKey of (6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The InChIKey is FUCYVWFDPJPGQU-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-3-9-8(4-12-5-13-9)10(11)7(6)2/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of (6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
(6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one has a molecular weight of 182.22 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one is sourced from PubChem (CID 11275395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).