methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate

C23H34O4 — CID 134949450

IUPACmethyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC[C@@]1(C)C(C(C)=O)C(=O)[C@](CC=C(C)C)(C(=O)OC)C[C@@H]1CC=C
InChIInChI=1S/C23H34O4/c1-8-10-13-22(6)18(11-9-2)15-23(21(26)27-7,14-12-16(3)4)20(25)19(22)17(5)24/h8-9,12,18-19H,1-2,10-11,13-15H2,3-7H3/t18-,19?,22+,23+/m0/s1
InChIKeyZEWXFNKCWIAYIB-MNYMTZRJSA-N
MW374.52 g/mol
LogP4.84
Rot. Bonds9

About methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate

methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 134949450) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate
PubChem CID134949450
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Namemethyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC[C@@]1(C)C(C(C)=O)C(=O)[C@](CC=C(C)C)(C(=O)OC)C[C@@H]1CC=C
InChIInChI=1S/C23H34O4/c1-8-10-13-22(6)18(11-9-2)15-23(21(26)27-7,14-12-16(3)4)20(25)19(22)17(5)24/h8-9,12,18-19H,1-2,10-11,13-15H2,3-7H3/t18-,19?,22+,23+/m0/s1
InChIKeyZEWXFNKCWIAYIB-MNYMTZRJSA-N
XLogP4.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.84
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate (CID 134949450) is methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate is C=CCC[C@@]1(C)C(C(C)=O)C(=O)[C@](CC=C(C)C)(C(=O)OC)C[C@@H]1CC=C.
What is the InChIKey of methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is ZEWXFNKCWIAYIB-MNYMTZRJSA-N. The full InChI is InChI=1S/C23H34O4/c1-8-10-13-22(6)18(11-9-2)15-23(21(26)27-7,14-12-16(3)4)20(25)19(22)17(5)24/h8-9,12,18-19H,1-2,10-11,13-15H2,3-7H3/t18-,19?,22+,23+/m0/s1.
What are the key properties of methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate?
methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 374.52 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 134949450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).