benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate

C21H20O6 — CID 11383040

IUPACbenzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate
SMILESCC[C@]1(C(=O)OCc2ccccc2)O[C@@]2(OC)O[C@@H]1C(=O)c1ccccc12
InChIInChI=1S/C21H20O6/c1-3-20(19(23)25-13-14-9-5-4-6-10-14)18-17(22)15-11-7-8-12-16(15)21(24-2,26-18)27-20/h4-12,18H,3,13H2,1-2H3/t18-,20+,21+/m1/s1
InChIKeyFSEYDWYUKSHGQF-GIVPXCGWSA-N
MW368.39 g/mol
LogP2.95
Rot. Bonds5

About benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate

benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate (PubChem CID 11383040) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate
PubChem CID11383040
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Namebenzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate
SMILESCC[C@]1(C(=O)OCc2ccccc2)O[C@@]2(OC)O[C@@H]1C(=O)c1ccccc12
InChIInChI=1S/C21H20O6/c1-3-20(19(23)25-13-14-9-5-4-6-10-14)18-17(22)15-11-7-8-12-16(15)21(24-2,26-18)27-20/h4-12,18H,3,13H2,1-2H3/t18-,20+,21+/m1/s1
InChIKeyFSEYDWYUKSHGQF-GIVPXCGWSA-N
XLogP2.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate 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

benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate
CID 142088069
(1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13479095
benzyl 2-(methoxymethyl)oxirane-2-carboxylate
CID 134309660
(1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13190793
2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate
CID 135063089
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 67253255
benzyl (1R,5S,6S,7S)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2013055
benzyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 4640154
benzyl 1,3-dioxole-2-carboxylate
CID 91151024
(1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 134997227

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate?
The IUPAC name of benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate (CID 11383040) is benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate.
What is the SMILES notation for benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate?
The canonical SMILES for benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate is CC[C@]1(C(=O)OCc2ccccc2)O[C@@]2(OC)O[C@@H]1C(=O)c1ccccc12.
What is the InChIKey of benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate?
The InChIKey is FSEYDWYUKSHGQF-GIVPXCGWSA-N. The full InChI is InChI=1S/C21H20O6/c1-3-20(19(23)25-13-14-9-5-4-6-10-14)18-17(22)15-11-7-8-12-16(15)21(24-2,26-18)27-20/h4-12,18H,3,13H2,1-2H3/t18-,20+,21+/m1/s1.
What are the key properties of benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate?
benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 11383040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).