8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

C12H15ClO4 — CID 117400570

IUPAC8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESCC(CO)c1c(O)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C12H15ClO4/c1-7(6-14)10-11(15)8(13)5-9-12(10)17-4-2-3-16-9/h5,7,14-15H,2-4,6H2,1H3
InChIKeyYDCNDLKPPKJUQM-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.30
Rot. Bonds2

About 8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 117400570) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID117400570
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESCC(CO)c1c(O)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C12H15ClO4/c1-7(6-14)10-11(15)8(13)5-9-12(10)17-4-2-3-16-9/h5,7,14-15H,2-4,6H2,1H3
InChIKeyYDCNDLKPPKJUQM-UHFFFAOYSA-N
XLogP2.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117429999
3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117394946
7-chloro-5-(1-hydroxyethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84693988
6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117363752
6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321993
2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid
CID 117439101
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84680580
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117392870
8-chloro-6-(3-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400373
1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117425412
8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321995
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 117400570) is 8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is CC(CO)c1c(O)c(Cl)cc2c1OCCCO2.
What is the InChIKey of 8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is YDCNDLKPPKJUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-7(6-14)10-11(15)8(13)5-9-12(10)17-4-2-3-16-9/h5,7,14-15H,2-4,6H2,1H3.
What are the key properties of 8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 258.70 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 117400570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).