(5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate

C10H11ClO5S — CID 148880861

IUPAC(5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate
SMILESO=C(CCl)OC1C2OS(=O)(=O)C3CC4CC41C23
InChIInChI=1S/C10H11ClO5S/c11-3-6(12)15-9-8-7-5(17(13,14)16-8)1-4-2-10(4,7)9/h4-5,7-9H,1-3H2
InChIKeyPDANWTQLMNJNFK-UHFFFAOYSA-N
MW278.71 g/mol
LogP0.27
Rot. Bonds2

About (5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate

(5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate (PubChem CID 148880861) has the molecular formula C10H11ClO5S and a molecular weight of 278.71 g/mol. Its IUPAC name is (5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate.

Molecular Properties

Compound Name(5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate
PubChem CID148880861
Molecular FormulaC10H11ClO5S
Molecular Weight278.71 g/mol
Exact Mass278.00
IUPAC Name(5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate
SMILESO=C(CCl)OC1C2OS(=O)(=O)C3CC4CC41C23
InChIInChI=1S/C10H11ClO5S/c11-3-6(12)15-9-8-7-5(17(13,14)16-8)1-4-2-10(4,7)9/h4-5,7-9H,1-3H2
InChIKeyPDANWTQLMNJNFK-UHFFFAOYSA-N
XLogP0.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 50.27
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) 2-chloroacetate
CID 58264917
(3,8-dimethyl-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl) 3-chloropropanoate
CID 58264898
[2-[(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623439
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate
CID 58264880
(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623413
[4-(2-chloroacetyl)oxycyclohexyl] 2-chloroacetate
CID 11587091
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
[(1S,4R,5R)-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] 2-chloroacetate
CID 139933881
(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate
CID 58165583
[(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate
CID 89198404
2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 157334138

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate?
The IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate (CID 148880861) is (5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate.
What is the SMILES notation for (5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate?
The canonical SMILES for (5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate is O=C(CCl)OC1C2OS(=O)(=O)C3CC4CC41C23.
What is the InChIKey of (5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate?
The InChIKey is PDANWTQLMNJNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO5S/c11-3-6(12)15-9-8-7-5(17(13,14)16-8)1-4-2-10(4,7)9/h4-5,7-9H,1-3H2.
What are the key properties of (5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate?
(5,5-dioxo-4-oxa-5λ6-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate has a molecular weight of 278.71 g/mol, XLogP of 0.27, 2 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-thiatetracyclo[4.3.1.01,8.03,10]decan-2-yl) 2-chloroacetate is sourced from PubChem (CID 148880861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).