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

C21H30O6 — CID 11406295

IUPACmethyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-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)C[C@H](C)C[C@H]1/C(C)=C/C(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/h9-10,12,18-20H,7-8,11H2,1-6H3/b13-9+,14-10-/t12-,18+,19+,20-/m1/s1
InChIKeyRRCMWVWSQQSDSJ-UVVVIDLFSA-N
MW378.47 g/mol
LogP3.19
Rot. Bonds7

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

methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate (PubChem CID 11406295) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate
PubChem CID11406295
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Namemethyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-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)C[C@H](C)C[C@H]1/C(C)=C/C(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/h9-10,12,18-20H,7-8,11H2,1-6H3/b13-9+,14-10-/t12-,18+,19+,20-/m1/s1
InChIKeyRRCMWVWSQQSDSJ-UVVVIDLFSA-N
XLogP3.19
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 ≤ 53.19
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,4R,6R)-2-acetyloxy-4-methyl-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 9997895

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate?
The IUPAC name of methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate (CID 11406295) is methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-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,4R,6R)-2-acetyloxy-4-methyl-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate?
The canonical SMILES for methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-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)C[C@H](C)C[C@H]1/C(C)=C/C(C)=O.
What is the InChIKey of methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate?
The InChIKey is RRCMWVWSQQSDSJ-UVVVIDLFSA-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/h9-10,12,18-20H,7-8,11H2,1-6H3/b13-9+,14-10-/t12-,18+,19+,20-/m1/s1.
What are the key properties of methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate?
methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 3.19, 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,4R,6R)-2-acetyloxy-4-methyl-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 11406295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).