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

C27H42O4 — CID 53364438

IUPACmethyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)C(C(C)=O)=C1OCC=C(C)C
InChIInChI=1S/C27H42O4/c1-18(2)11-12-22-17-27(25(29)30-10,15-13-19(3)4)24(31-16-14-20(5)6)23(21(7)28)26(22,8)9/h11,13-14,22H,12,15-17H2,1-10H3/t22-,27+/m1/s1
InChIKeyQQRQNRBMXWFFDM-AMGIVPHBSA-N
MW430.63 g/mol
LogP6.73
Rot. Bonds9

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

methyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate (PubChem CID 53364438) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is methyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
PubChem CID53364438
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Namemethyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)C(C(C)=O)=C1OCC=C(C)C
InChIInChI=1S/C27H42O4/c1-18(2)11-12-22-17-27(25(29)30-10,15-13-19(3)4)24(31-16-14-20(5)6)23(21(7)28)26(22,8)9/h11,13-14,22H,12,15-17H2,1-10H3/t22-,27+/m1/s1
InChIKeyQQRQNRBMXWFFDM-AMGIVPHBSA-N
XLogP6.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Anthoptilide C
CID 21775681
Tricholactone
CID 146683654
Mahureone D
CID 54708912
4-Acetoxythorectidaeolide A
CID 72188894
Malayenolide C
CID 10527796
Neovibsanin I
CID 10788065
Gersemolide
CID 12000066
[(1R,4Z,9S)-11,11-dimethyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate
CID 13970042
Cespitularin J
CID 16083136
Cespitularin K
CID 16083137
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
[(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-2-(3-acetyloxy-4-methylpent-4-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 10029533

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate (CID 53364438) is methyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate is COC(=O)[C@@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)C(C(C)=O)=C1OCC=C(C)C.
What is the InChIKey of methyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is QQRQNRBMXWFFDM-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H42O4/c1-18(2)11-12-22-17-27(25(29)30-10,15-13-19(3)4)24(31-16-14-20(5)6)23(21(7)28)26(22,8)9/h11,13-14,22H,12,15-17H2,1-10H3/t22-,27+/m1/s1.
What are the key properties of methyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
methyl (1S,5R)-3-acetyl-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 430.63 g/mol, XLogP of 6.73, 9 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-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1,5-bis(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 53364438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).