8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate

C17H18O4S2 — CID 126707833

IUPAC8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(OC1CCC2OC2CC1)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C17H18O4S2/c18-16(20-11-5-7-12-13(21-12)8-6-11)17(19,14-3-1-9-22-14)15-4-2-10-23-15/h1-4,9-13,19H,5-8H2
InChIKeyBYWKMXCQPRAYGR-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.30
Rot. Bonds4

About 8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate

8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 126707833) has the molecular formula C17H18O4S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID126707833
Molecular FormulaC17H18O4S2
Molecular Weight350.46 g/mol
Exact Mass350.06
IUPAC Name8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(OC1CCC2OC2CC1)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C17H18O4S2/c18-16(20-11-5-7-12-13(21-12)8-6-11)17(19,14-3-1-9-22-14)15-4-2-10-23-15/h1-4,9-13,19H,5-8H2
InChIKeyBYWKMXCQPRAYGR-UHFFFAOYSA-N
XLogP3.30
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126581294
3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 89484878
[(1R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122130800
[(1S,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 50909375
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrate
CID 126970187
[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium
CID 147021566
[(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 139025986
[(1S,4R,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 169446294
[7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 155669124
2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 159819430
(Z)-but-2-enedioic acid;[(1S,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 71731195
[(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium
CID 89366128

Frequently Asked Questions

What is the IUPAC name of 8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of 8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 126707833) is 8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for 8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for 8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate is O=C(OC1CCC2OC2CC1)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of 8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is BYWKMXCQPRAYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S2/c18-16(20-11-5-7-12-13(21-12)8-6-11)17(19,14-3-1-9-22-14)15-4-2-10-23-15/h1-4,9-13,19H,5-8H2.
What are the key properties of 8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate?
8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 350.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 126707833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).