methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate

C23H36O4 — CID 53364445

IUPACmethyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)C(C(C)=O)=C1OC
InChIInChI=1S/C23H36O4/c1-15(2)10-11-18-14-23(21(25)27-9,13-12-16(3)4)20(26-8)19(17(5)24)22(18,6)7/h10,12,18H,11,13-14H2,1-9H3/t18-,23+/m1/s1
InChIKeyAZBRNTVTOSYNLO-JPYJTQIMSA-N
MW376.54 g/mol
LogP5.39
Rot. Bonds7

About methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate

methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate (PubChem CID 53364445) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
PubChem CID53364445
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namemethyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)C(C(C)=O)=C1OC
InChIInChI=1S/C23H36O4/c1-15(2)10-11-18-14-23(21(25)27-9,13-12-16(3)4)20(26-8)19(17(5)24)22(18,6)7/h10,12,18H,11,13-14H2,1-9H3/t18-,23+/m1/s1
InChIKeyAZBRNTVTOSYNLO-JPYJTQIMSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate with MolForge

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Related Compounds

(6R,11S)-3-methoxy-2,4,4-trimethyl-8-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145977592
(6S,11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145966067
Sollasin E
CID 9970696
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622
(11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 163081537
[(E)-2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate
CID 11750791
2-[(3Z,7E)-11,17-diacetyloxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate
CID 5468604
[(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate
CID 11362444
2-Cyclohexene-1-propanoic acid, 2,6,6-trimethyl-4-oxo-, methyl ester
CID 10751618
ethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate
CID 11587022
dimethyl (4R,5R)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 53356254
(1S*,5R*)-Methyl 3-acetyl-5-((E)-3,7-dimethylocta-2,6-dien-1-yl)-4-methyl-1-(3-methylbut-2-en-1-yl)-2-oxocyclohex-3-enecarboxylate
CID 53364436

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate (CID 53364445) is methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate is COC(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)C(C(C)=O)=C1OC.
What is the InChIKey of methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is AZBRNTVTOSYNLO-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H36O4/c1-15(2)10-11-18-14-23(21(25)27-9,13-12-16(3)4)20(26-8)19(17(5)24)22(18,6)7/h10,12,18H,11,13-14H2,1-9H3/t18-,23+/m1/s1.
What are the key properties of methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 53364445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).