[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol

C21H24O5S — CID 118619192

IUPAC[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol
SMILESCc1cc(OC2CCS(=O)(=O)CC2)cc2c1-c1cc(CO)ccc1OCC2
InChIInChI=1S/C21H24O5S/c1-14-10-18(26-17-5-8-27(23,24)9-6-17)12-16-4-7-25-20-3-2-15(13-22)11-19(20)21(14)16/h2-3,10-12,17,22H,4-9,13H2,1H3
InChIKeyVVZNUFFVBQYYAI-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.05
Rot. Bonds3

About [9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol

[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol (PubChem CID 118619192) has the molecular formula C21H24O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is [9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol.

Molecular Properties

Compound Name[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol
PubChem CID118619192
Molecular FormulaC21H24O5S
Molecular Weight388.49 g/mol
Exact Mass388.13
IUPAC Name[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol
SMILESCc1cc(OC2CCS(=O)(=O)CC2)cc2c1-c1cc(CO)ccc1OCC2
InChIInChI=1S/C21H24O5S/c1-14-10-18(26-17-5-8-27(23,24)9-6-17)12-16-4-7-25-20-3-2-15(13-22)11-19(20)21(14)16/h2-3,10-12,17,22H,4-9,13H2,1H3
InChIKeyVVZNUFFVBQYYAI-UHFFFAOYSA-N
XLogP3.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol?
The IUPAC name of [9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol (CID 118619192) is [9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol.
What is the SMILES notation for [9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol?
The canonical SMILES for [9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol is Cc1cc(OC2CCS(=O)(=O)CC2)cc2c1-c1cc(CO)ccc1OCC2.
What is the InChIKey of [9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol?
The InChIKey is VVZNUFFVBQYYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5S/c1-14-10-18(26-17-5-8-27(23,24)9-6-17)12-16-4-7-25-20-3-2-15(13-22)11-19(20)21(14)16/h2-3,10-12,17,22H,4-9,13H2,1H3.
What are the key properties of [9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol?
[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol has a molecular weight of 388.49 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol is sourced from PubChem (CID 118619192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).