7a-methoxy-3aH-1,3-benzodioxole

C8H10O3 — CID 19850516

IUPAC7a-methoxy-3aH-1,3-benzodioxole
SMILESCOC12C=CC=CC1OCO2
InChIInChI=1S/C8H10O3/c1-9-8-5-3-2-4-7(8)10-6-11-8/h2-5,7H,6H2,1H3
InChIKeyYLEYNVHWDAZYTC-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.83
Rot. Bonds1

About 7a-methoxy-3aH-1,3-benzodioxole

7a-methoxy-3aH-1,3-benzodioxole (PubChem CID 19850516) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 7a-methoxy-3aH-1,3-benzodioxole.

Molecular Properties

Compound Name7a-methoxy-3aH-1,3-benzodioxole
PubChem CID19850516
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name7a-methoxy-3aH-1,3-benzodioxole
SMILESCOC12C=CC=CC1OCO2
InChIInChI=1S/C8H10O3/c1-9-8-5-3-2-4-7(8)10-6-11-8/h2-5,7H,6H2,1H3
InChIKeyYLEYNVHWDAZYTC-UHFFFAOYSA-N
XLogP0.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3As,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 10986433
(3aS,7aS)-3a,7a-Dihydro-4-iodo-2,2-dimethyl-1,3-benzodioxole
CID 25111397
(3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11052017
(3aS,7aS)-4-chloro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11106075
3a,7a-dihydro-2,2-dimethyl-1,3-Benzodioxole
CID 11768761
(3aS,7aS)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11806497
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 58805455
(3aS,7aS)-4-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 21582803
2,2-Difluoro-5-methyl-3a,7a-dihydro-1,3-benzodioxole
CID 57867960
2,2-Difluoro-5-propa-1,2-dienyl-3a,7a-dihydro-1,3-benzodioxole
CID 91368707
7-Fluoro-4-methyl-3a,4-dihydro-1,3-benzodioxole
CID 156226881
2-Fluoro-3a,4-dihydro-1,3-benzodioxole
CID 172845695

Frequently Asked Questions

What is the IUPAC name of 7a-methoxy-3aH-1,3-benzodioxole?
The IUPAC name of 7a-methoxy-3aH-1,3-benzodioxole (CID 19850516) is 7a-methoxy-3aH-1,3-benzodioxole.
What is the SMILES notation for 7a-methoxy-3aH-1,3-benzodioxole?
The canonical SMILES for 7a-methoxy-3aH-1,3-benzodioxole is COC12C=CC=CC1OCO2.
What is the InChIKey of 7a-methoxy-3aH-1,3-benzodioxole?
The InChIKey is YLEYNVHWDAZYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-9-8-5-3-2-4-7(8)10-6-11-8/h2-5,7H,6H2,1H3.
What are the key properties of 7a-methoxy-3aH-1,3-benzodioxole?
7a-methoxy-3aH-1,3-benzodioxole has a molecular weight of 154.16 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methoxy-3aH-1,3-benzodioxole is sourced from PubChem (CID 19850516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).