7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one

C8H10O4 — CID 134868499

IUPAC7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one
SMILESCOC1CC(=O)C=C2OCOC21
InChIInChI=1S/C8H10O4/c1-10-6-2-5(9)3-7-8(6)12-4-11-7/h3,6,8H,2,4H2,1H3
InChIKeyDRLFWXCTMFSGQE-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.23
Rot. Bonds1

About 7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one

7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one (PubChem CID 134868499) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one
PubChem CID134868499
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one
SMILESCOC1CC(=O)C=C2OCOC21
InChIInChI=1S/C8H10O4/c1-10-6-2-5(9)3-7-8(6)12-4-11-7/h3,6,8H,2,4H2,1H3
InChIKeyDRLFWXCTMFSGQE-UHFFFAOYSA-N
XLogP0.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,7aS)-2,2-Dimethyl-3a,4-dihydrobenzo[d][1,3]dioxol-5(7aH)-one
CID 12403840
1,3-Benzodioxol-5(4H)-one, 3a,7a-dihydro-2,2-dimethyl-, cis-
CID 10329700
7,7a-dihydro-6H-1,3-benzodioxol-5-one
CID 134868477
3,4,5-Trimethoxycyclohex-2-en-1-one
CID 134868498
4,5-Dimethoxycyclohex-3-ene-1,2-dione
CID 4395782
(3aR)-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 59002622
4,6-dihydro-3aH-1,3-benzodioxol-5-one
CID 141152398
1-(3a,4-Dihydro-1,3-benzodioxol-5-yl)ethanone
CID 154561296
(5S)-4,5-dimethoxycyclohex-3-ene-1,2-dione
CID 92197748
(5R)-4,5-dimethoxycyclohex-3-ene-1,2-dione
CID 92197749
(3aR,7aR)-7-hydroxyspiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
CID 101843099

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one?
The IUPAC name of 7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one (CID 134868499) is 7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one.
What is the SMILES notation for 7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one?
The canonical SMILES for 7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one is COC1CC(=O)C=C2OCOC21.
What is the InChIKey of 7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one?
The InChIKey is DRLFWXCTMFSGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-10-6-2-5(9)3-7-8(6)12-4-11-7/h3,6,8H,2,4H2,1H3.
What are the key properties of 7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one?
7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one has a molecular weight of 170.16 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one is sourced from PubChem (CID 134868499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).