cis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate

C18H28O4 — CID 53364450

IUPACcis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](CC=C(C)C)C(C)(C)C(C(C)=O)C1=O
InChIInChI=1S/C18H28O4/c1-11(2)8-9-13-10-18(6,16(21)22-7)15(20)14(12(3)19)17(13,4)5/h8,13-14H,9-10H2,1-7H3/t13-,14?,18+/m1/s1
InChIKeyOFRRKIISGYKKNS-RFQFSVLTSA-N
MW308.42 g/mol
LogP3.34
Rot. Bonds4

About cis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate

cis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 53364450) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is cis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate
PubChem CID53364450
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namecis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](CC=C(C)C)C(C)(C)C(C(C)=O)C1=O
InChIInChI=1S/C18H28O4/c1-11(2)8-9-13-10-18(6,16(21)22-7)15(20)14(12(3)19)17(13,4)5/h8,13-14H,9-10H2,1-7H3/t13-,14?,18+/m1/s1
InChIKeyOFRRKIISGYKKNS-RFQFSVLTSA-N
XLogP3.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.34
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 cis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate (CID 53364450) is cis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate is COC(=O)[C@@]1(C)C[C@@H](CC=C(C)C)C(C)(C)C(C(C)=O)C1=O.
What is the InChIKey of cis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is OFRRKIISGYKKNS-RFQFSVLTSA-N. The full InChI is InChI=1S/C18H28O4/c1-11(2)8-9-13-10-18(6,16(21)22-7)15(20)14(12(3)19)17(13,4)5/h8,13-14H,9-10H2,1-7H3/t13-,14?,18+/m1/s1.
What are the key properties of cis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate?
cis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,5R)-3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 53364450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).