[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C18H18O4S2 — CID 126581294

IUPAC[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(OC1C[C@H]2C[C@@H](C1)[C@@H]1O[C@H]21)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C18H18O4S2/c19-17(21-12-8-10-7-11(9-12)16-15(10)22-16)18(20,13-3-1-5-23-13)14-4-2-6-24-14/h1-6,10-12,15-16,20H,7-9H2/t10-,11+,12?,15-,16+
InChIKeyJETWVLAUKHXLSX-TYCQUTJGSA-N
MW362.47 g/mol
LogP3.15
Rot. Bonds4

About [(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 126581294) has the molecular formula C18H18O4S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID126581294
Molecular FormulaC18H18O4S2
Molecular Weight362.47 g/mol
Exact Mass362.06
IUPAC Name[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(OC1C[C@H]2C[C@@H](C1)[C@@H]1O[C@H]21)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C18H18O4S2/c19-17(21-12-8-10-7-11(9-12)16-15(10)22-16)18(20,13-3-1-5-23-13)14-4-2-6-24-14/h1-6,10-12,15-16,20H,7-9H2/t10-,11+,12?,15-,16+
InChIKeyJETWVLAUKHXLSX-TYCQUTJGSA-N
XLogP3.15
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.15
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

[(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
3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 89484878
[(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
(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,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
dihydrogen phosphate;(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11443204
[(1R,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;methanesulfonate;hydrate;hydrobromide
CID 173138735
8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126707833
(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate;3-hydroxy-3-oxopropanoate
CID 15979354

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 126581294) is [(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is O=C(OC1C[C@H]2C[C@@H](C1)[C@@H]1O[C@H]21)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of [(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is JETWVLAUKHXLSX-TYCQUTJGSA-N. The full InChI is InChI=1S/C18H18O4S2/c19-17(21-12-8-10-7-11(9-12)16-15(10)22-16)18(20,13-3-1-5-23-13)14-4-2-6-24-14/h1-6,10-12,15-16,20H,7-9H2/t10-,11+,12?,15-,16+.
What are the key properties of [(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 362.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 126581294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).