[(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate

C22H30O6 — CID 86287608

IUPAC[(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC(CC=C(C)C)/C(C)=C1\C[C@@H](O)C(C)=C(OC(C)=O)C1=O
InChIInChI=1S/C22H30O6/c1-8-13(4)22(26)28-19(10-9-12(2)3)14(5)17-11-18(24)15(6)21(20(17)25)27-16(7)23/h8-9,18-19,24H,10-11H2,1-7H3/b13-8-,17-14+/t18-,19?/m1/s1
InChIKeyFRUKFIOHLWDQNH-PKOPNDDWSA-N
MW390.48 g/mol
LogP3.71
Rot. Bonds6

About [(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate

[(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 86287608) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID86287608
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC(CC=C(C)C)/C(C)=C1\C[C@@H](O)C(C)=C(OC(C)=O)C1=O
InChIInChI=1S/C22H30O6/c1-8-13(4)22(26)28-19(10-9-12(2)3)14(5)17-11-18(24)15(6)21(20(17)25)27-16(7)23/h8-9,18-19,24H,10-11H2,1-7H3/b13-8-,17-14+/t18-,19?/m1/s1
InChIKeyFRUKFIOHLWDQNH-PKOPNDDWSA-N
XLogP3.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
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 [(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-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

(2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
CID 71726328
(2R)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
CID 71726329
[1-(2,5-Dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-10-hydroxydecyl] acetate
CID 137632811
[(1S,2S,6S)-4-acetyloxy-2-hydroxy-3-methyl-6-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-5-oxocyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145967073
(3E,5S)-3-[5-hydroxy-4-methylene-7-(5-oxo-2H-furan-3-yl)heptylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179790
2-hydroxy-5-methoxy-3-(2R-acetoxy-tridecyl)-1,4-benzoquinone
CID 102163920
2-hydroxy-5-methoxy-3-(2R-acetoxy-pentadecyl)-1,4-benzoquinone
CID 102163922
(4,5,6-Trihydroxy-3-oxocyclohexen-1-yl)methyl acetate
CID 73408140
Phomopsolide E
CID 45028010
Gabosine D
CID 10059148
6,7-Dihydrophomopsolide A
CID 44559466
[(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate
CID 86287607

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate (CID 86287608) is [(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC(CC=C(C)C)/C(C)=C1\C[C@@H](O)C(C)=C(OC(C)=O)C1=O.
What is the InChIKey of [(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is FRUKFIOHLWDQNH-PKOPNDDWSA-N. The full InChI is InChI=1S/C22H30O6/c1-8-13(4)22(26)28-19(10-9-12(2)3)14(5)17-11-18(24)15(6)21(20(17)25)27-16(7)23/h8-9,18-19,24H,10-11H2,1-7H3/b13-8-,17-14+/t18-,19?/m1/s1.
What are the key properties of [(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate?
[(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 390.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 86287608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).