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

C21H30O4 — CID 53364440

IUPACmethyl (1S,5R)-3-acetyl-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)=C(C(C)=O)C1=O
InChIInChI=1S/C21H30O4/c1-13(2)8-9-17-12-21(20(24)25-7,11-10-14(3)4)19(23)18(15(17)5)16(6)22/h8,10,17H,9,11-12H2,1-7H3/t17-,21+/m1/s1
InChIKeyJASZXWCJQHJNGD-UTKZUKDTSA-N
MW346.47 g/mol
LogP4.35
Rot. Bonds6

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

methyl (1S,5R)-3-acetyl-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 53364440) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (1S,5R)-3-acetyl-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-acetyl-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID53364440
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (1S,5R)-3-acetyl-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)=C(C(C)=O)C1=O
InChIInChI=1S/C21H30O4/c1-13(2)8-9-17-12-21(20(24)25-7,11-10-14(3)4)19(23)18(15(17)5)16(6)22/h8,10,17H,9,11-12H2,1-7H3/t17-,21+/m1/s1
InChIKeyJASZXWCJQHJNGD-UTKZUKDTSA-N
XLogP4.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.35
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-acetyl-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5R)-3-acetyl-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 53364440) is methyl (1S,5R)-3-acetyl-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-acetyl-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-acetyl-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)=C(C(C)=O)C1=O.
What is the InChIKey of methyl (1S,5R)-3-acetyl-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is JASZXWCJQHJNGD-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H30O4/c1-13(2)8-9-17-12-21(20(24)25-7,11-10-14(3)4)19(23)18(15(17)5)16(6)22/h8,10,17H,9,11-12H2,1-7H3/t17-,21+/m1/s1.
What are the key properties of methyl (1S,5R)-3-acetyl-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate?
methyl (1S,5R)-3-acetyl-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.35, 6 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-4-methyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 53364440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).