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

C23H34O4 — CID 72734930

IUPACmethyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate
SMILESC=CC[C@@H]1C[C@](CC=C(C)C)(C(=O)OC)C(=O)[C@](CC=C)(C(C)=O)C1(C)C
InChIInChI=1S/C23H34O4/c1-9-11-18-15-22(20(26)27-8,14-12-16(3)4)19(25)23(13-10-2,17(5)24)21(18,6)7/h9-10,12,18H,1-2,11,13-15H2,3-8H3/t18-,22+,23+/m1/s1
InChIKeyAHLHKCHDEZFWLL-LEOXJPRUSA-N
MW374.52 g/mol
LogP4.84
Rot. Bonds8

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

methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate (PubChem CID 72734930) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate
PubChem CID72734930
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Namemethyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate
SMILESC=CC[C@@H]1C[C@](CC=C(C)C)(C(=O)OC)C(=O)[C@](CC=C)(C(C)=O)C1(C)C
InChIInChI=1S/C23H34O4/c1-9-11-18-15-22(20(26)27-8,14-12-16(3)4)19(25)23(13-10-2,17(5)24)21(18,6)7/h9-10,12,18H,1-2,11,13-15H2,3-8H3/t18-,22+,23+/m1/s1
InChIKeyAHLHKCHDEZFWLL-LEOXJPRUSA-N
XLogP4.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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 (1S,3S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate (CID 72734930) is methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate is C=CC[C@@H]1C[C@](CC=C(C)C)(C(=O)OC)C(=O)[C@](CC=C)(C(C)=O)C1(C)C.
What is the InChIKey of methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate?
The InChIKey is AHLHKCHDEZFWLL-LEOXJPRUSA-N. The full InChI is InChI=1S/C23H34O4/c1-9-11-18-15-22(20(26)27-8,14-12-16(3)4)19(25)23(13-10-2,17(5)24)21(18,6)7/h9-10,12,18H,1-2,11,13-15H2,3-8H3/t18-,22+,23+/m1/s1.
What are the key properties of methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate?
methyl (1S,3S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate has a molecular weight of 374.52 g/mol, XLogP of 4.84, 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-methylbut-2-enyl)-2-oxo-3,5-bis(prop-2-enyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 72734930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).