[1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol

C20H24O5S — CID 118619524

IUPAC[1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol
SMILESCc1cc(OCCCS(C)(=O)=O)cc2c1-c1cccc(CO)c1COC2
InChIInChI=1S/C20H24O5S/c1-14-9-17(25-7-4-8-26(2,22)23)10-16-12-24-13-19-15(11-21)5-3-6-18(19)20(14)16/h3,5-6,9-10,21H,4,7-8,11-13H2,1-2H3
InChIKeyPSVCFUITJFUCGJ-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.00
Rot. Bonds6

About [1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol

[1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol (PubChem CID 118619524) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is [1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol.

Molecular Properties

Compound Name[1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol
PubChem CID118619524
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name[1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol
SMILESCc1cc(OCCCS(C)(=O)=O)cc2c1-c1cccc(CO)c1COC2
InChIInChI=1S/C20H24O5S/c1-14-9-17(25-7-4-8-26(2,22)23)10-16-12-24-13-19-15(11-21)5-3-6-18(19)20(14)16/h3,5-6,9-10,21H,4,7-8,11-13H2,1-2H3
InChIKeyPSVCFUITJFUCGJ-UHFFFAOYSA-N
XLogP3.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol?
The IUPAC name of [1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol (CID 118619524) is [1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol.
What is the SMILES notation for [1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol?
The canonical SMILES for [1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol is Cc1cc(OCCCS(C)(=O)=O)cc2c1-c1cccc(CO)c1COC2.
What is the InChIKey of [1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol?
The InChIKey is PSVCFUITJFUCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5S/c1-14-9-17(25-7-4-8-26(2,22)23)10-16-12-24-13-19-15(11-21)5-3-6-18(19)20(14)16/h3,5-6,9-10,21H,4,7-8,11-13H2,1-2H3.
What are the key properties of [1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol?
[1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol has a molecular weight of 376.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol is sourced from PubChem (CID 118619524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).