methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate

C20H22O5 — CID 137294218

IUPACmethyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate
SMILESCOC(=O)C[C@]1(C)C(=O)CC[C@H]1[C@H]1C[C@@H]2OC(=O)[C@H]1c1ccccc12
InChIInChI=1S/C20H22O5/c1-20(10-17(22)24-2)14(7-8-16(20)21)13-9-15-11-5-3-4-6-12(11)18(13)19(23)25-15/h3-6,13-15,18H,7-10H2,1-2H3/t13-,14+,15+,18+,20+/m1/s1
InChIKeyQPJVLJXFOFNCEM-GKMPKXBTSA-N
MW342.39 g/mol
LogP2.94
Rot. Bonds3

About methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate

methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate (PubChem CID 137294218) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate
PubChem CID137294218
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namemethyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate
SMILESCOC(=O)C[C@]1(C)C(=O)CC[C@H]1[C@H]1C[C@@H]2OC(=O)[C@H]1c1ccccc12
InChIInChI=1S/C20H22O5/c1-20(10-17(22)24-2)14(7-8-16(20)21)13-9-15-11-5-3-4-6-12(11)18(13)19(23)25-15/h3-6,13-15,18H,7-10H2,1-2H3/t13-,14+,15+,18+,20+/m1/s1
InChIKeyQPJVLJXFOFNCEM-GKMPKXBTSA-N
XLogP2.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]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

Scopadulcic acid B
CID 11729855
benzyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 137639820
(1S,2S,6S,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid
CID 21672083
methyl (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylate
CID 44576077
3beta-Acetoxy-12-oxoolean-28-oic acid benzyl ester
CID 76335677
[(5R,7R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 118733830
4-epi-Scopadulcic acid B
CID 10917156
[(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 122178822
Acetyl benzoyloxy prasterone
CID 11546886
[17-(5-Ethyl-6-methylhept-1-en-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 71438290
[17-(5-Ethyl-6-methylheptan-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 85840649
NCGC00381262-01_C29H36O5_9,11a-Methano-11aH-cyclohepta[a]naphthalen-8(9H)-one, 6-(acetyloxy)-5-(benzoyloxy)-2,3,4,4a,5,6,6a,7,10,11-decahydro-1,4,4,9-tetramethyl-
CID 51136419

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate?
The IUPAC name of methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate (CID 137294218) is methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate is COC(=O)C[C@]1(C)C(=O)CC[C@H]1[C@H]1C[C@@H]2OC(=O)[C@H]1c1ccccc12.
What is the InChIKey of methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate?
The InChIKey is QPJVLJXFOFNCEM-GKMPKXBTSA-N. The full InChI is InChI=1S/C20H22O5/c1-20(10-17(22)24-2)14(7-8-16(20)21)13-9-15-11-5-3-4-6-12(11)18(13)19(23)25-15/h3-6,13-15,18H,7-10H2,1-2H3/t13-,14+,15+,18+,20+/m1/s1.
What are the key properties of methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate?
methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate has a molecular weight of 342.39 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate is sourced from PubChem (CID 137294218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).