methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate

C21H30O6 — CID 91524828

IUPACmethyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate
SMILESCOC(=O)C(C)=CC(=O)C[C@H]1C(=C(C)CC(C)=O)C[C@@H](C)C[C@H]1OC(C)=O
InChIInChI=1S/C21H30O6/c1-12-7-18(13(2)9-15(4)22)19(20(8-12)27-16(5)23)11-17(24)10-14(3)21(25)26-6/h10,12,19-20H,7-9,11H2,1-6H3/t12-,19+,20-/m1/s1
InChIKeyNBULPQPWOMEGAU-OITMNORJSA-N
MW378.47 g/mol
LogP3.34
Rot. Bonds7

About methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate

methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate (PubChem CID 91524828) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate
PubChem CID91524828
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Namemethyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate
SMILESCOC(=O)C(C)=CC(=O)C[C@H]1C(=C(C)CC(C)=O)C[C@@H](C)C[C@H]1OC(C)=O
InChIInChI=1S/C21H30O6/c1-12-7-18(13(2)9-15(4)22)19(20(8-12)27-16(5)23)11-17(24)10-14(3)21(25)26-6/h10,12,19-20H,7-9,11H2,1-6H3/t12-,19+,20-/m1/s1
InChIKeyNBULPQPWOMEGAU-OITMNORJSA-N
XLogP3.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate 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

Sedanolide
CID 5018391
(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
Neotussilagolactone
CID 131751132
Neocnidilide
CID 3083857
[(1S)-3-methylidene-1-[(2S,3S)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopentyl] (Z)-2-methylbut-2-enoate
CID 137635599
3-Oxo-6betaH-eudesm-1,4,11-trien-6,13-olide
CID 181840
(1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione
CID 24970922
(3aR,8aR,9aR)-5,8a-dimethyl-3-methylene-3a,4,7,8,9,9a-hexahydrobenzo[f]benzofuran-2,6-dione
CID 474519
Yomogin
CID 174865
Sarcostolide F
CID 24970506
1,6-O,O-diacetylbritannilactone [M+H]+
CID 25018669

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate?
The IUPAC name of methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate (CID 91524828) is methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate.
What is the SMILES notation for methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate?
The canonical SMILES for methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate is COC(=O)C(C)=CC(=O)C[C@H]1C(=C(C)CC(C)=O)C[C@@H](C)C[C@H]1OC(C)=O.
What is the InChIKey of methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate?
The InChIKey is NBULPQPWOMEGAU-OITMNORJSA-N. The full InChI is InChI=1S/C21H30O6/c1-12-7-18(13(2)9-15(4)22)19(20(8-12)27-16(5)23)11-17(24)10-14(3)21(25)26-6/h10,12,19-20H,7-9,11H2,1-6H3/t12-,19+,20-/m1/s1.
What are the key properties of methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate?
methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 91524828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).