(7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate

C12H16O6S — CID 148592526

IUPAC(7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate
SMILESCC(=O)OCC12CC3C4CC3(O1)C(OS4(=O)=O)C2C
InChIInChI=1S/C12H16O6S/c1-6-10-12-4-9(19(14,15)17-10)8(12)3-11(6,18-12)5-16-7(2)13/h6,8-10H,3-5H2,1-2H3
InChIKeyNAXOAQHKRUFCBJ-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.21
Rot. Bonds2

About (7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate

(7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate (PubChem CID 148592526) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is (7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate.

Molecular Properties

Compound Name(7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate
PubChem CID148592526
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name(7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate
SMILESCC(=O)OCC12CC3C4CC3(O1)C(OS4(=O)=O)C2C
InChIInChI=1S/C12H16O6S/c1-6-10-12-4-9(19(14,15)17-10)8(12)3-11(6,18-12)5-16-7(2)13/h6,8-10H,3-5H2,1-2H3
InChIKeyNAXOAQHKRUFCBJ-UHFFFAOYSA-N
XLogP0.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate
CID 88581097
[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623290
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11106100
CID 59906669
CID 59906669
[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623421
[(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate
CID 11031609
[7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 160837238
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953
(1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol
CID 118104085
(1-aminocyclopropyl)methyl acetate
CID 150213578

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate?
The IUPAC name of (7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate (CID 148592526) is (7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate.
What is the SMILES notation for (7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate?
The canonical SMILES for (7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate is CC(=O)OCC12CC3C4CC3(O1)C(OS4(=O)=O)C2C.
What is the InChIKey of (7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate?
The InChIKey is NAXOAQHKRUFCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-6-10-12-4-9(19(14,15)17-10)8(12)3-11(6,18-12)5-16-7(2)13/h6,8-10H,3-5H2,1-2H3.
What are the key properties of (7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate?
(7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate has a molecular weight of 288.32 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4,4-dioxo-5,11-dioxa-4λ6-thiatetracyclo[6.2.1.01,6.03,10]undecan-8-yl)methyl acetate is sourced from PubChem (CID 148592526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).