5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine

C17H18O3 — CID 143319874

IUPAC5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCOC1C=CC=CC(c2cccc3c2OC(C)CO3)=C1
InChIInChI=1S/C17H18O3/c1-12-11-19-16-9-5-8-15(17(16)20-12)13-6-3-4-7-14(10-13)18-2/h3-10,12,14H,11H2,1-2H3
InChIKeyGOKUQDOCTPDOIF-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.37
Rot. Bonds2

About 5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine

5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 143319874) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine
PubChem CID143319874
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCOC1C=CC=CC(c2cccc3c2OC(C)CO3)=C1
InChIInChI=1S/C17H18O3/c1-12-11-19-16-9-5-8-15(17(16)20-12)13-6-3-4-7-14(10-13)18-2/h3-10,12,14H,11H2,1-2H3
InChIKeyGOKUQDOCTPDOIF-UHFFFAOYSA-N
XLogP3.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine with MolForge

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Related Compounds

3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one
CID 135057032
6-chloro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-amine
CID 140990727
5-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine
CID 70302520
[5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 12002315
N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide
CID 70119901
3-cyclopropyl-5-methoxy-2,3-dihydro-1,4-benzodioxine
CID 154037863
(3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine
CID 89397007
5-fluoro-2-methoxy-2,3-dihydro-1,4-benzodioxine
CID 174359912
(7S)-7-methyl-16-propan-2-yloxy-6,9,15,17-tetraoxa-16-phosphatetracyclo[8.7.2.05,18.014,19]nonadeca-1(18),2,4,10,12,14(19)-hexaene
CID 11198781
8-bromo-3-methoxy-2,3-dihydrochromen-4-one
CID 130039350
3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90866841
4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one
CID 175599646

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine (CID 143319874) is 5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine is COC1C=CC=CC(c2cccc3c2OC(C)CO3)=C1.
What is the InChIKey of 5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is GOKUQDOCTPDOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12-11-19-16-9-5-8-15(17(16)20-12)13-6-3-4-7-14(10-13)18-2/h3-10,12,14H,11H2,1-2H3.
What are the key properties of 5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine?
5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 270.33 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxycyclohepta-1,4,6-trien-1-yl)-3-methyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 143319874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).