6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

C10H12O4 — CID 84666714

IUPAC6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESOCc1c(O)ccc2c1OCCCO2
InChIInChI=1S/C10H12O4/c11-6-7-8(12)2-3-9-10(7)14-5-1-4-13-9/h2-3,11-12H,1,4-6H2
InChIKeyVUHVAOUEWDSLCF-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.05
Rot. Bonds1

About 6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 84666714) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID84666714
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESOCc1c(O)ccc2c1OCCCO2
InChIInChI=1S/C10H12O4/c11-6-7-8(12)2-3-9-10(7)14-5-1-4-13-9/h2-3,11-12H,1,4-6H2
InChIKeyVUHVAOUEWDSLCF-UHFFFAOYSA-N
XLogP1.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321993
5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117342288
5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117379256
N-[(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]hydroxylamine
CID 117303638
6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376057
5-iodo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18177399
4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117421363
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376486
3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal
CID 117317870
3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal
CID 117321525
6-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 137011612

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 84666714) is 6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is OCc1c(O)ccc2c1OCCCO2.
What is the InChIKey of 6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is VUHVAOUEWDSLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c11-6-7-8(12)2-3-9-10(7)14-5-1-4-13-9/h2-3,11-12H,1,4-6H2.
What are the key properties of 6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 196.20 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 84666714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).