ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate

C17H20O4S — CID 139605035

IUPACethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)C1OC(=O)C2C1C2(C)C
InChIInChI=1S/C17H20O4S/c1-4-20-16(19)14(22-10-8-6-5-7-9-10)13-11-12(15(18)21-13)17(11,2)3/h5-9,11-14H,4H2,1-3H3
InChIKeyWLSJGRQSHBFKFK-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.91
Rot. Bonds5

About ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate

ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate (PubChem CID 139605035) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate
PubChem CID139605035
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Nameethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)C1OC(=O)C2C1C2(C)C
InChIInChI=1S/C17H20O4S/c1-4-20-16(19)14(22-10-8-6-5-7-9-10)13-11-12(15(18)21-13)17(11,2)3/h5-9,11-14H,4H2,1-3H3
InChIKeyWLSJGRQSHBFKFK-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate with MolForge

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Related Compounds

(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11565318
5,8a-Dimethyl-3-((phenylthio)methyl)-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 14565072
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
methyl 2-[(2R,3R,4S)-2-hexyl-3-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10384184
methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate
CID 10870496
methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate
CID 10990423
(3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one
CID 11064848
methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
CID 100982338
Diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376303
cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 101376304
(3S,4S,5R)-3-(2,2-dimethylpropyl)-5-methyl-4-(phenylsulfanylmethyl)oxolan-2-one
CID 101993336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate (CID 139605035) is ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate is CCOC(=O)C(Sc1ccccc1)C1OC(=O)C2C1C2(C)C.
What is the InChIKey of ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate?
The InChIKey is WLSJGRQSHBFKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-4-20-16(19)14(22-10-8-6-5-7-9-10)13-11-12(15(18)21-13)17(11,2)3/h5-9,11-14H,4H2,1-3H3.
What are the key properties of ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate?
ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate has a molecular weight of 320.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)-2-phenylsulfanylacetate is sourced from PubChem (CID 139605035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).