methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate

C21H30O4 — CID 134948943

IUPACmethyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate
SMILESCOC(=O)[C@]1(CC=C(C)C)C[C@@H]2CC=CCC[C@@]2(C)C(C(C)=O)C1=O
InChIInChI=1S/C21H30O4/c1-14(2)10-12-21(19(24)25-5)13-16-9-7-6-8-11-20(16,4)17(15(3)22)18(21)23/h6-7,10,16-17H,8-9,11-13H2,1-5H3/t16-,17?,20+,21+/m0/s1
InChIKeyXTVHWLVFHUFEDS-QIWKIPSCSA-N
MW346.47 g/mol
LogP4.04
Rot. Bonds4

About methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate

methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate (PubChem CID 134948943) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate
PubChem CID134948943
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate
SMILESCOC(=O)[C@]1(CC=C(C)C)C[C@@H]2CC=CCC[C@@]2(C)C(C(C)=O)C1=O
InChIInChI=1S/C21H30O4/c1-14(2)10-12-21(19(24)25-5)13-16-9-7-6-8-11-20(16,4)17(15(3)22)18(21)23/h6-7,10,16-17H,8-9,11-13H2,1-5H3/t16-,17?,20+,21+/m0/s1
InChIKeyXTVHWLVFHUFEDS-QIWKIPSCSA-N
XLogP4.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-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

Garcinielliptone O
CID 11246286
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone
CID 73106016
methyl (1S,3R,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145989231
methyl (1S,4aR,4bS,8aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 163046016
methyl (1R,3S,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145979506
methyl (1R,3R,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145988157
(1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid
CID 155554913
sodium (1R,5R,7S)-3-acetyl-6,6-dimethyl-7-(3-methylbut-2-enyl)-4,9-dioxo-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-2-en-2-olate
CID 172452990
methyl (1S,3R,4R,5S)-4-methyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 21590529
Methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methyl-3-penten-1-yl)-1-oxodecahydro-2-naphthalenecarboxylate
CID 14061231
dimethyl (4aS,9aS)-1,2,4,4a,7,8,9,9a-octahydrobenzo[7]annulene-3,3-dicarboxylate
CID 101945246
methyl 2-[(1R,4S,5S,6S,9S)-4-acetyl-5,9-dimethyl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]acetate
CID 16069530

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate?
The IUPAC name of methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate (CID 134948943) is methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate.
What is the SMILES notation for methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate?
The canonical SMILES for methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate is COC(=O)[C@]1(CC=C(C)C)C[C@@H]2CC=CCC[C@@]2(C)C(C(C)=O)C1=O.
What is the InChIKey of methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate?
The InChIKey is XTVHWLVFHUFEDS-QIWKIPSCSA-N. The full InChI is InChI=1S/C21H30O4/c1-14(2)10-12-21(19(24)25-5)13-16-9-7-6-8-11-20(16,4)17(15(3)22)18(21)23/h6-7,10,16-17H,8-9,11-13H2,1-5H3/t16-,17?,20+,21+/m0/s1.
What are the key properties of methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate?
methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aS,9aR)-1-acetyl-9a-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,4,4a,5,8,9-hexahydrobenzo[7]annulene-3-carboxylate is sourced from PubChem (CID 134948943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).