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

C26H38O4 — CID 134949623

IUPACmethyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate
SMILESC=CCC[C@]1(C)[C@@H](CC=C)C[C@@](CC=C(C)C)(C(=O)OC)C(=O)[C@]1(CC=C)C(C)=O
InChIInChI=1S/C26H38O4/c1-9-12-16-24(7)21(13-10-2)18-25(23(29)30-8,17-14-19(4)5)22(28)26(24,15-11-3)20(6)27/h9-11,14,21H,1-3,12-13,15-18H2,4-8H3/t21-,24+,25+,26-/m0/s1
InChIKeyGGNYJNJXVSYWBH-WSZJRCBQSA-N
MW414.59 g/mol
LogP5.79
Rot. Bonds11

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

methyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate (PubChem CID 134949623) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is methyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate
PubChem CID134949623
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Namemethyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate
SMILESC=CCC[C@]1(C)[C@@H](CC=C)C[C@@](CC=C(C)C)(C(=O)OC)C(=O)[C@]1(CC=C)C(C)=O
InChIInChI=1S/C26H38O4/c1-9-12-16-24(7)21(13-10-2)18-25(23(29)30-8,17-14-19(4)5)22(28)26(24,15-11-3)20(6)27/h9-11,14,21H,1-3,12-13,15-18H2,4-8H3/t21-,24+,25+,26-/m0/s1
InChIKeyGGNYJNJXVSYWBH-WSZJRCBQSA-N
XLogP5.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.79
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 (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate (CID 134949623) is methyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate is C=CCC[C@]1(C)[C@@H](CC=C)C[C@@](CC=C(C)C)(C(=O)OC)C(=O)[C@]1(CC=C)C(C)=O.
What is the InChIKey of methyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate?
The InChIKey is GGNYJNJXVSYWBH-WSZJRCBQSA-N. The full InChI is InChI=1S/C26H38O4/c1-9-12-16-24(7)21(13-10-2)18-25(23(29)30-8,17-14-19(4)5)22(28)26(24,15-11-3)20(6)27/h9-11,14,21H,1-3,12-13,15-18H2,4-8H3/t21-,24+,25+,26-/m0/s1.
What are the key properties of methyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate?
methyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate has a molecular weight of 414.59 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,4R,5S)-3-acetyl-4-but-3-enyl-4-methyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 134949623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).