2,3,4,5,6,7-hexahydro-1,8-benzodioxecine

C12H16O2 — CID 13197605

IUPAC2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
SMILESc1ccc2c(c1)OCCCCCCO2
InChIInChI=1S/C12H16O2/c1-2-6-10-14-12-8-4-3-7-11(12)13-9-5-1/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyRJTDPQPBXNYWNG-UHFFFAOYSA-N
MW192.26 g/mol
LogP3.02
Rot. Bonds

About 2,3,4,5,6,7-hexahydro-1,8-benzodioxecine

2,3,4,5,6,7-hexahydro-1,8-benzodioxecine (PubChem CID 13197605) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2,3,4,5,6,7-hexahydro-1,8-benzodioxecine.

Molecular Properties

Compound Name2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
PubChem CID13197605
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
SMILESc1ccc2c(c1)OCCCCCCO2
InChIInChI=1S/C12H16O2/c1-2-6-10-14-12-8-4-3-7-11(12)13-9-5-1/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyRJTDPQPBXNYWNG-UHFFFAOYSA-N
XLogP3.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 3486729
benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane
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2,7,16,21-tetraoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene-8,15-dione
CID 102529624
31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene
CID 10555508
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene
CID 71614401
2-oxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 153343499
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7-hexahydro-1,8-benzodioxecine?
The IUPAC name of 2,3,4,5,6,7-hexahydro-1,8-benzodioxecine (CID 13197605) is 2,3,4,5,6,7-hexahydro-1,8-benzodioxecine.
What is the SMILES notation for 2,3,4,5,6,7-hexahydro-1,8-benzodioxecine?
The canonical SMILES for 2,3,4,5,6,7-hexahydro-1,8-benzodioxecine is c1ccc2c(c1)OCCCCCCO2.
What is the InChIKey of 2,3,4,5,6,7-hexahydro-1,8-benzodioxecine?
The InChIKey is RJTDPQPBXNYWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-6-10-14-12-8-4-3-7-11(12)13-9-5-1/h3-4,7-8H,1-2,5-6,9-10H2.
What are the key properties of 2,3,4,5,6,7-hexahydro-1,8-benzodioxecine?
2,3,4,5,6,7-hexahydro-1,8-benzodioxecine has a molecular weight of 192.26 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7-hexahydro-1,8-benzodioxecine is sourced from PubChem (CID 13197605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).