methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate

C20H28O6 — CID 11268524

IUPACmethyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate
SMILESCOC(=O)/C(C)=C\C(=O)C[C@@H]1[C@H](OC(C)=O)CCC[C@H]1/C(C)=C/C(C)=O
InChIInChI=1S/C20H28O6/c1-12(9-14(3)21)17-7-6-8-19(26-15(4)22)18(17)11-16(23)10-13(2)20(24)25-5/h9-10,17-19H,6-8,11H2,1-5H3/b12-9+,13-10-/t17-,18-,19+/m0/s1
InChIKeyNFZNAECKULZDJP-SWRVDLJDSA-N
MW364.44 g/mol
LogP2.95
Rot. Bonds7

About methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate

methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate (PubChem CID 11268524) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate
PubChem CID11268524
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Namemethyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate
SMILESCOC(=O)/C(C)=C\C(=O)C[C@@H]1[C@H](OC(C)=O)CCC[C@H]1/C(C)=C/C(C)=O
InChIInChI=1S/C20H28O6/c1-12(9-14(3)21)17-7-6-8-19(26-15(4)22)18(17)11-16(23)10-13(2)20(24)25-5/h9-10,17-19H,6-8,11H2,1-5H3/b12-9+,13-10-/t17-,18-,19+/m0/s1
InChIKeyNFZNAECKULZDJP-SWRVDLJDSA-N
XLogP2.95
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate with MolForge

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Related Compounds

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CID 12000066
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 12314124
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate?
The IUPAC name of methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate (CID 11268524) is methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate.
What is the SMILES notation for methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate?
The canonical SMILES for methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate is COC(=O)/C(C)=C\C(=O)C[C@@H]1[C@H](OC(C)=O)CCC[C@H]1/C(C)=C/C(C)=O.
What is the InChIKey of methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate?
The InChIKey is NFZNAECKULZDJP-SWRVDLJDSA-N. The full InChI is InChI=1S/C20H28O6/c1-12(9-14(3)21)17-7-6-8-19(26-15(4)22)18(17)11-16(23)10-13(2)20(24)25-5/h9-10,17-19H,6-8,11H2,1-5H3/b12-9+,13-10-/t17-,18-,19+/m0/s1.
What are the key properties of methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate?
methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 11268524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).