methyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate

C19H26O4 — CID 135022301

IUPACmethyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@]12C[C@H]3C[C@@H](OC)C[C@H]3[C@]1(C)C(=O)C=C2C
InChIInChI=1S/C19H26O4/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/h5-6,8,13-15H,7,9-11H2,1-4H3/b6-5+/t13-,14-,15-,18-,19+/m1/s1
InChIKeyAFSMXKHMMVJUQQ-ZZLDGVPQSA-N
MW318.41 g/mol
LogP3.07
Rot. Bonds4

About methyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate

methyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate (PubChem CID 135022301) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate
PubChem CID135022301
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@]12C[C@H]3C[C@@H](OC)C[C@H]3[C@]1(C)C(=O)C=C2C
InChIInChI=1S/C19H26O4/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/h5-6,8,13-15H,7,9-11H2,1-4H3/b6-5+/t13-,14-,15-,18-,19+/m1/s1
InChIKeyAFSMXKHMMVJUQQ-ZZLDGVPQSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate 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

Subergorgic Acid Methyl Ester
CID 9992881
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-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
CID 101699417
[(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] (Z)-2-methylbut-2-enoate
CID 101699419
[(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] (E)-2-methylbut-2-enoate
CID 101856398
[(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 (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate (CID 135022301) is methyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate is COC(=O)/C=C/C[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 (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate?
The InChIKey is AFSMXKHMMVJUQQ-ZZLDGVPQSA-N. The full InChI is InChI=1S/C19H26O4/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/h5-6,8,13-15H,7,9-11H2,1-4H3/b6-5+/t13-,14-,15-,18-,19+/m1/s1.
What are the key properties of methyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate?
methyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate has a molecular weight of 318.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate is sourced from PubChem (CID 135022301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).