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

C16H21ClO3 — CID 63895621

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol
SMILESOC(c1cc(Cl)c2c(c1)OCCCO2)C1CCCCC1
InChIInChI=1S/C16H21ClO3/c17-13-9-12(15(18)11-5-2-1-3-6-11)10-14-16(13)20-8-4-7-19-14/h9-11,15,18H,1-8H2
InChIKeyKMWZGJFGHCFGOH-UHFFFAOYSA-N
MW296.79 g/mol
LogP4.11
Rot. Bonds2

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

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol (PubChem CID 63895621) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol
PubChem CID63895621
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol
SMILESOC(c1cc(Cl)c2c(c1)OCCCO2)C1CCCCC1
InChIInChI=1S/C16H21ClO3/c17-13-9-12(15(18)11-5-2-1-3-6-11)10-14-16(13)20-8-4-7-19-14/h9-11,15,18H,1-8H2
InChIKeyKMWZGJFGHCFGOH-UHFFFAOYSA-N
XLogP4.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 60795333
(7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol
CID 63896143
cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086943
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol
CID 65150505
cyclooctyl-(3,4-dichlorophenyl)methanol
CID 65023087
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol
CID 65099963
5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol
CID 81422475
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol
CID 65418218

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol (CID 63895621) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol is OC(c1cc(Cl)c2c(c1)OCCCO2)C1CCCCC1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol?
The InChIKey is KMWZGJFGHCFGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c17-13-9-12(15(18)11-5-2-1-3-6-11)10-14-16(13)20-8-4-7-19-14/h9-11,15,18H,1-8H2.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol has a molecular weight of 296.79 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol is sourced from PubChem (CID 63895621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).