methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate

C19H28O4 — CID 135022302

IUPACmethyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate
SMILESCOC(=O)CCC[C@@]12C[C@H]3C[C@@H](OC)C[C@H]3[C@]1(C)C(=O)C=C2C
InChIInChI=1S/C19H28O4/c1-12-8-16(20)18(2)15-10-14(22-3)9-13(15)11-19(12,18)7-5-6-17(21)23-4/h8,13-15H,5-7,9-11H2,1-4H3/t13-,14-,15-,18-,19+/m1/s1
InChIKeyYLCJKNKSDMECNZ-TZNWLIJBSA-N
MW320.43 g/mol
LogP3.30
Rot. Bonds5

About methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate

methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate (PubChem CID 135022302) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate
PubChem CID135022302
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate
SMILESCOC(=O)CCC[C@@]12C[C@H]3C[C@@H](OC)C[C@H]3[C@]1(C)C(=O)C=C2C
InChIInChI=1S/C19H28O4/c1-12-8-16(20)18(2)15-10-14(22-3)9-13(15)11-19(12,18)7-5-6-17(21)23-4/h8,13-15H,5-7,9-11H2,1-4H3/t13-,14-,15-,18-,19+/m1/s1
InChIKeyYLCJKNKSDMECNZ-TZNWLIJBSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate 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

8-Acetoxy-4-acoren-3-one
CID 85288994
Subergorgic Acid Methyl Ester
CID 9992881
2-Acetoxyacorenone
CID 10850234
2-Beta-Acetoxysubergoric Acid
CID 11077190
methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
CID 11973316
methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
CID 12040935
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 15906465
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
CID 15906467
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
CID 21668639
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbut-2-enoate
CID 21668640
[(1R,5R,6S,8R,9R,11R)-9-acetyloxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate
CID 101856397
[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 162924109

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate?
The IUPAC name of methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate (CID 135022302) is methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate.
What is the SMILES notation for methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate?
The canonical SMILES for methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate is COC(=O)CCC[C@@]12C[C@H]3C[C@@H](OC)C[C@H]3[C@]1(C)C(=O)C=C2C.
What is the InChIKey of methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate?
The InChIKey is YLCJKNKSDMECNZ-TZNWLIJBSA-N. The full InChI is InChI=1S/C19H28O4/c1-12-8-16(20)18(2)15-10-14(22-3)9-13(15)11-19(12,18)7-5-6-17(21)23-4/h8,13-15H,5-7,9-11H2,1-4H3/t13-,14-,15-,18-,19+/m1/s1.
What are the key properties of methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate?
methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate has a molecular weight of 320.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate is sourced from PubChem (CID 135022302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).