(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate

C10H15ClO5S — CID 58264853

IUPAC(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate
SMILESCC1CC2C(C)C(OS2(=O)=O)C1OC(=O)CCl
InChIInChI=1S/C10H15ClO5S/c1-5-3-7-6(2)10(16-17(7,13)14)9(5)15-8(12)4-11/h5-7,9-10H,3-4H2,1-2H3
InChIKeyQPASWOCJEBGIOV-UHFFFAOYSA-N
MW282.75 g/mol
LogP0.91
Rot. Bonds2

About (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate

(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate (PubChem CID 58264853) has the molecular formula C10H15ClO5S and a molecular weight of 282.75 g/mol. Its IUPAC name is (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate.

Molecular Properties

Compound Name(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate
PubChem CID58264853
Molecular FormulaC10H15ClO5S
Molecular Weight282.75 g/mol
Exact Mass282.03
IUPAC Name(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate
SMILESCC1CC2C(C)C(OS2(=O)=O)C1OC(=O)CCl
InChIInChI=1S/C10H15ClO5S/c1-5-3-7-6(2)10(16-17(7,13)14)9(5)15-8(12)4-11/h5-7,9-10H,3-4H2,1-2H3
InChIKeyQPASWOCJEBGIOV-UHFFFAOYSA-N
XLogP0.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate
CID 58264898
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate
CID 58264917
(5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate
CID 148880861
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate
CID 58264880
[(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate
CID 10012758
3-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropane-1-sulfonic acid
CID 90246297
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623291
[4-(2-chloroacetyl)oxycyclohexyl] 2-chloroacetate
CID 11587091
[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 59623140
(2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 58520277
[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 159584098
[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 58264896

Frequently Asked Questions

What is the IUPAC name of (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate?
The IUPAC name of (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate (CID 58264853) is (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate.
What is the SMILES notation for (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate?
The canonical SMILES for (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate is CC1CC2C(C)C(OS2(=O)=O)C1OC(=O)CCl.
What is the InChIKey of (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate?
The InChIKey is QPASWOCJEBGIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO5S/c1-5-3-7-6(2)10(16-17(7,13)14)9(5)15-8(12)4-11/h5-7,9-10H,3-4H2,1-2H3.
What are the key properties of (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate?
(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate has a molecular weight of 282.75 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 2-chloroacetate is sourced from PubChem (CID 58264853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).