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

C12H16O4 — CID 117321995

IUPAC8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESCC(CO)c1cc2c(cc1O)OCCCO2
InChIInChI=1S/C12H16O4/c1-8(7-13)9-5-11-12(6-10(9)14)16-4-2-3-15-11/h5-6,8,13-14H,2-4,7H2,1H3
InChIKeyQYKQMSUNVJSKDG-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.65
Rot. Bonds2

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

8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 117321995) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID117321995
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESCC(CO)c1cc2c(cc1O)OCCCO2
InChIInChI=1S/C12H16O4/c1-8(7-13)9-5-11-12(6-10(9)14)16-4-2-3-15-11/h5-6,8,13-14H,2-4,7H2,1H3
InChIKeyQYKQMSUNVJSKDG-UHFFFAOYSA-N
XLogP1.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325368
7-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298496
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219
2-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol
CID 117362154
6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321993
2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279
2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117316293
8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400570
6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117363752
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 142578042
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339

Frequently Asked Questions

What is the IUPAC name of 8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 117321995) is 8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is CC(CO)c1cc2c(cc1O)OCCCO2.
What is the InChIKey of 8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is QYKQMSUNVJSKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(7-13)9-5-11-12(6-10(9)14)16-4-2-3-15-11/h5-6,8,13-14H,2-4,7H2,1H3.
What are the key properties of 8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 224.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 117321995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).