(7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate

C12H18O6S — CID 88581097

IUPAC(7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate
SMILESCCC12OC3(COC(C)=O)CC1S(=O)(=O)OC2C3C
InChIInChI=1S/C12H18O6S/c1-4-12-9-5-11(18-12,6-16-8(3)13)7(2)10(12)17-19(9,14)15/h7,9-10H,4-6H2,1-3H3
InChIKeyXUARZGUQEBVQIJ-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.60
Rot. Bonds3

About (7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate

(7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate (PubChem CID 88581097) has the molecular formula C12H18O6S and a molecular weight of 290.34 g/mol. Its IUPAC name is (7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate.

Molecular Properties

Compound Name(7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate
PubChem CID88581097
Molecular FormulaC12H18O6S
Molecular Weight290.34 g/mol
Exact Mass290.08
IUPAC Name(7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate
SMILESCCC12OC3(COC(C)=O)CC1S(=O)(=O)OC2C3C
InChIInChI=1S/C12H18O6S/c1-4-12-9-5-11(18-12,6-16-8(3)13)7(2)10(12)17-19(9,14)15/h7,9-10H,4-6H2,1-3H3
InChIKeyXUARZGUQEBVQIJ-UHFFFAOYSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,2,3-Trimethyl-5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623156
(1,2,3-Trimethyl-5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59623157
(1,2,3-Trimethyl-5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623202
1,1-Difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid
CID 89000357
(1,2,3-Trimethyl-5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate
CID 118068760
(1,2,3-Trimethyl-5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate
CID 118068778
1,2,3-Trimethyl-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 58165428
(1,2,3-Trimethyl-5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate
CID 58165517
(1,2,3-Trimethyl-5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-9-yl) prop-2-enoate
CID 58165540
[7-(Hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol
CID 59215481
1,2,7-Trimethyl-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59215500
[7-(Acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate
CID 59215512

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate?
The IUPAC name of (7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate (CID 88581097) is (7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate.
What is the SMILES notation for (7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate?
The canonical SMILES for (7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate is CCC12OC3(COC(C)=O)CC1S(=O)(=O)OC2C3C.
What is the InChIKey of (7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate?
The InChIKey is XUARZGUQEBVQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S/c1-4-12-9-5-11(18-12,6-16-8(3)13)7(2)10(12)17-19(9,14)15/h7,9-10H,4-6H2,1-3H3.
What are the key properties of (7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate?
(7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate has a molecular weight of 290.34 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate is sourced from PubChem (CID 88581097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).