3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol

C15H18O4 — CID 102646519

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol
SMILESOC(C1=CCCCO1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H18O4/c16-15(13-4-1-2-7-18-13)11-5-6-12-14(10-11)19-9-3-8-17-12/h4-6,10,15-16H,1-3,7-9H2
InChIKeyGROMNTTWYNGLSN-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.58
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol

3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol (PubChem CID 102646519) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol
PubChem CID102646519
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol
SMILESOC(C1=CCCCO1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H18O4/c16-15(13-4-1-2-7-18-13)11-5-6-12-14(10-11)19-9-3-8-17-12/h4-6,10,15-16H,1-3,7-9H2
InChIKeyGROMNTTWYNGLSN-UHFFFAOYSA-N
XLogP2.58
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine
CID 102648818
3,4-dihydro-2H-pyran-6-yl-[3-(dimethylamino)phenyl]methanol
CID 102649826
(4-tert-butylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methanol
CID 102646462
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
4-[3,4-dihydro-2H-pyran-6-yl(hydroxy)methyl]benzonitrile
CID 114985464
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol
CID 61101436
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 115566324
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-4-yl)methanol
CID 63894860
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol
CID 114993128

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol (CID 102646519) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol is OC(C1=CCCCO1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol?
The InChIKey is GROMNTTWYNGLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c16-15(13-4-1-2-7-18-13)11-5-6-12-14(10-11)19-9-3-8-17-12/h4-6,10,15-16H,1-3,7-9H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol has a molecular weight of 262.30 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol is sourced from PubChem (CID 102646519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).