4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol

C10H12O4 — CID 10420198

IUPAC4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol
SMILESCOC1Cc2ccccc2C(O)OO1
InChIInChI=1S/C10H12O4/c1-12-9-6-7-4-2-3-5-8(7)10(11)14-13-9/h2-5,9-11H,6H2,1H3
InChIKeySNXJNCCBTQRNKE-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.15
Rot. Bonds1

About 4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol

4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol (PubChem CID 10420198) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol.

Molecular Properties

Compound Name4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol
PubChem CID10420198
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol
SMILESCOC1Cc2ccccc2C(O)OO1
InChIInChI=1S/C10H12O4/c1-12-9-6-7-4-2-3-5-8(7)10(11)14-13-9/h2-5,9-11H,6H2,1H3
InChIKeySNXJNCCBTQRNKE-UHFFFAOYSA-N
XLogP1.15
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-methyl-2,3-dihydro-1H-inden-2-ol
CID 89059414
(1S,2S)-1,2-dimethoxy-2,3-dihydro-1H-indene
CID 23270875
(1S)-2,3-dihydro-1H-indene-1,2-diol
CID 68820122
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
(1S,2R)-2-tert-butyl-1-methoxy-2,3-dihydro-1H-indene
CID 71027765
(1R)-2-methoxy-N-propan-2-yl-2,3-dihydro-1H-inden-1-amine
CID 166823758
1-ethoxy-2,3-dihydro-1H-inden-2-ol
CID 12602279
(1S,2S)-1-ethyl-2,3-dihydro-1H-inden-2-ol
CID 130811012
(1S,8R,9S,10S)-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol
CID 101064560
3-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 582249
CID 87918176
CID 87918176
3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one
CID 138958425

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol?
The IUPAC name of 4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol (CID 10420198) is 4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol.
What is the SMILES notation for 4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol?
The canonical SMILES for 4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol is COC1Cc2ccccc2C(O)OO1.
What is the InChIKey of 4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol?
The InChIKey is SNXJNCCBTQRNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-12-9-6-7-4-2-3-5-8(7)10(11)14-13-9/h2-5,9-11H,6H2,1H3.
What are the key properties of 4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol?
4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol has a molecular weight of 196.20 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4,5-dihydro-1H-2,3-benzodioxepin-1-ol is sourced from PubChem (CID 10420198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).