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

C27H42O4 — CID 53364437

IUPACmethyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(C)=O)C1=O
InChIInChI=1S/C27H42O4/c1-18(2)11-12-22-17-26(24(30)31-10,15-13-19(3)4)23(29)27(21(7)28,25(22,8)9)16-14-20(5)6/h11,13-14,22H,12,15-17H2,1-10H3/t22-,26+,27+/m1/s1
InChIKeyAHCRPPLGPYZATM-ICTDUYRTSA-N
MW430.63 g/mol
LogP6.41
Rot. Bonds8

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

methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 53364437) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate
PubChem CID53364437
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Namemethyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(C)=O)C1=O
InChIInChI=1S/C27H42O4/c1-18(2)11-12-22-17-26(24(30)31-10,15-13-19(3)4)23(29)27(21(7)28,25(22,8)9)16-14-20(5)6/h11,13-14,22H,12,15-17H2,1-10H3/t22-,26+,27+/m1/s1
InChIKeyAHCRPPLGPYZATM-ICTDUYRTSA-N
XLogP6.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 56.41
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 (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate (CID 53364437) is methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate is COC(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(C)=O)C1=O.
What is the InChIKey of methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is AHCRPPLGPYZATM-ICTDUYRTSA-N. The full InChI is InChI=1S/C27H42O4/c1-18(2)11-12-22-17-26(24(30)31-10,15-13-19(3)4)23(29)27(21(7)28,25(22,8)9)16-14-20(5)6/h11,13-14,22H,12,15-17H2,1-10H3/t22-,26+,27+/m1/s1.
What are the key properties of methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate?
methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 430.63 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 53364437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).