3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C16H20O4S — CID 171963019

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccc3c(c1)OCCCO3)C2
InChIInChI=1S/C16H20O4S/c17-16(9-12-3-4-13(10-16)21(12)18)11-2-5-14-15(8-11)20-7-1-6-19-14/h2,5,8,12-13,17H,1,3-4,6-7,9-10H2
InChIKeyUPDRCVRYBPOBTE-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.11
Rot. Bonds1

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171963019) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171963019
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccc3c(c1)OCCCO3)C2
InChIInChI=1S/C16H20O4S/c17-16(9-12-3-4-13(10-16)21(12)18)11-2-5-14-15(8-11)20-7-1-6-19-14/h2,5,8,12-13,17H,1,3-4,6-7,9-10H2
InChIKeyUPDRCVRYBPOBTE-UHFFFAOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171963021
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxycyclobutan-1-ol
CID 106823257
tert-butyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963024
3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959861
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-ol
CID 55213394
3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171957356
3-[3-methoxy-4-(trifluoromethyl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171956959
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol
CID 103982844
3-(1,3-benzodioxol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171960077
(1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98113270
1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
CID 171962731
3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171956128

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171963019) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(c1ccc3c(c1)OCCCO3)C2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is UPDRCVRYBPOBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c17-16(9-12-3-4-13(10-16)21(12)18)11-2-5-14-15(8-11)20-7-1-6-19-14/h2,5,8,12-13,17H,1,3-4,6-7,9-10H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 308.40 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171963019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).