(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate

C11H15ClO5S — CID 58264880

IUPAC(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate
SMILESO=C(CCCl)OC1C2CCC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C11H15ClO5S/c12-4-3-9(13)16-10-6-1-2-7-8(5-6)18(14,15)17-11(7)10/h6-8,10-11H,1-5H2
InChIKeyBXEFHRLOLRGAKD-UHFFFAOYSA-N
MW294.76 g/mol
LogP1.05
Rot. Bonds3

About (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate (PubChem CID 58264880) has the molecular formula C11H15ClO5S and a molecular weight of 294.76 g/mol. Its IUPAC name is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate.

Molecular Properties

Compound Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate
PubChem CID58264880
Molecular FormulaC11H15ClO5S
Molecular Weight294.76 g/mol
Exact Mass294.03
IUPAC Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate
SMILESO=C(CCCl)OC1C2CCC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C11H15ClO5S/c12-4-3-9(13)16-10-6-1-2-7-8(5-6)18(14,15)17-11(7)10/h6-8,10-11H,1-5H2
InChIKeyBXEFHRLOLRGAKD-UHFFFAOYSA-N
XLogP1.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 51.05
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

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate
CID 58264917
[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
(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate
CID 58264898
5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 168744793
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
CID 126664112
(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[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid
CID 161499516
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylidenebutanedioate
CID 89114045
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate
CID 89114082
[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 161463429
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
[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate
CID 121460789

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate?
The IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate (CID 58264880) is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate.
What is the SMILES notation for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate?
The canonical SMILES for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate is O=C(CCCl)OC1C2CCC3C1OS(=O)(=O)C3C2.
What is the InChIKey of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate?
The InChIKey is BXEFHRLOLRGAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO5S/c12-4-3-9(13)16-10-6-1-2-7-8(5-6)18(14,15)17-11(7)10/h6-8,10-11H,1-5H2.
What are the key properties of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate?
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate has a molecular weight of 294.76 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate is sourced from PubChem (CID 58264880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).