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

C11H17ClO5S — CID 58264898

IUPAC(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate
SMILESCC1CC2C(C)C(OS2(=O)=O)C1OC(=O)CCCl
InChIInChI=1S/C11H17ClO5S/c1-6-5-8-7(2)11(17-18(8,14)15)10(6)16-9(13)3-4-12/h6-8,10-11H,3-5H2,1-2H3
InChIKeyVFTZMCJUZPCCBK-UHFFFAOYSA-N
MW296.77 g/mol
LogP1.30
Rot. Bonds3

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

(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate (PubChem CID 58264898) has the molecular formula C11H17ClO5S and a molecular weight of 296.77 g/mol. Its IUPAC name is (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate.

Molecular Properties

Compound Name(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate
PubChem CID58264898
Molecular FormulaC11H17ClO5S
Molecular Weight296.77 g/mol
Exact Mass296.05
IUPAC Name(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate
SMILESCC1CC2C(C)C(OS2(=O)=O)C1OC(=O)CCCl
InChIInChI=1S/C11H17ClO5S/c1-6-5-8-7(2)11(17-18(8,14)15)10(6)16-9(13)3-4-12/h6-8,10-11H,3-5H2,1-2H3
InChIKeyVFTZMCJUZPCCBK-UHFFFAOYSA-N
XLogP1.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 51.30
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) 2-chloroacetate
CID 58264853
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate
CID 58264880
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate
CID 58264917
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
[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
tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 67000727
(5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate
CID 148880861
5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 168744793
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623291
[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
bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate
CID 57065727

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) 3-chloropropanoate?
The IUPAC name of (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate (CID 58264898) is (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate.
What is the SMILES notation for (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate?
The canonical SMILES for (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate is CC1CC2C(C)C(OS2(=O)=O)C1OC(=O)CCCl.
What is the InChIKey of (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate?
The InChIKey is VFTZMCJUZPCCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO5S/c1-6-5-8-7(2)11(17-18(8,14)15)10(6)16-9(13)3-4-12/h6-8,10-11H,3-5H2,1-2H3.
What are the key properties of (3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate?
(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate has a molecular weight of 296.77 g/mol, XLogP of 1.30, 3 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) 3-chloropropanoate is sourced from PubChem (CID 58264898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).