(13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate

C27H22O6S — CID 170674395

IUPAC(13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate
SMILESO=C(OC1C(OC(=O)c2ccccc2)C2C3c4ccccc4CC3C1S2(=O)=O)c1ccccc1
InChIInChI=1S/C27H22O6S/c28-26(16-9-3-1-4-10-16)32-22-23(33-27(29)17-11-5-2-6-12-17)25-21-19-14-8-7-13-18(19)15-20(21)24(22)34(25,30)31/h1-14,20-25H,15H2
InChIKeyKTXHJROFBVHCFR-UHFFFAOYSA-N
MW474.53 g/mol
LogP3.57
Rot. Bonds4

About (13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate

(13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate (PubChem CID 170674395) has the molecular formula C27H22O6S and a molecular weight of 474.53 g/mol. Its IUPAC name is (13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate.

Molecular Properties

Compound Name(13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate
PubChem CID170674395
Molecular FormulaC27H22O6S
Molecular Weight474.53 g/mol
Exact Mass474.11
IUPAC Name(13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate
SMILESO=C(OC1C(OC(=O)c2ccccc2)C2C3c4ccccc4CC3C1S2(=O)=O)c1ccccc1
InChIInChI=1S/C27H22O6S/c28-26(16-9-3-1-4-10-16)32-22-23(33-27(29)17-11-5-2-6-12-17)25-21-19-14-8-7-13-18(19)15-20(21)24(22)34(25,30)31/h1-14,20-25H,15H2
InChIKeyKTXHJROFBVHCFR-UHFFFAOYSA-N
XLogP3.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate 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

[13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate
CID 170673974
[12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate
CID 174180333
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate
CID 174182620
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
CID 100999748
(3-oxo-1,2-dihydroinden-2-yl) benzoate
CID 76516726
tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 101004965
tert-butyl (1S,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 101004961

Frequently Asked Questions

What is the IUPAC name of (13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate?
The IUPAC name of (13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate (CID 170674395) is (13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate.
What is the SMILES notation for (13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate?
The canonical SMILES for (13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate is O=C(OC1C(OC(=O)c2ccccc2)C2C3c4ccccc4CC3C1S2(=O)=O)c1ccccc1.
What is the InChIKey of (13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate?
The InChIKey is KTXHJROFBVHCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O6S/c28-26(16-9-3-1-4-10-16)32-22-23(33-27(29)17-11-5-2-6-12-17)25-21-19-14-8-7-13-18(19)15-20(21)24(22)34(25,30)31/h1-14,20-25H,15H2.
What are the key properties of (13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate?
(13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate has a molecular weight of 474.53 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate is sourced from PubChem (CID 170674395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).