methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

C21H29NO4 — CID 176774593

IUPACmethyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C(/C=C\C=C\N(C)C)=CC(=O)CC1(C)C
InChIInChI=1S/C21H29NO4/c1-16(13-19(24)26-6)10-11-21(25)17(9-7-8-12-22(4)5)14-18(23)15-20(21,2)3/h7-14,25H,15H2,1-6H3/b9-7-,11-10+,12-8+,16-13-/t21-/m1/s1
InChIKeyOFBUOGYUIMWPNR-FALWTYMYSA-N
MW359.47 g/mol
LogP2.95
Rot. Bonds6

About methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 176774593) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID176774593
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namemethyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C(/C=C\C=C\N(C)C)=CC(=O)CC1(C)C
InChIInChI=1S/C21H29NO4/c1-16(13-19(24)26-6)10-11-21(25)17(9-7-8-12-22(4)5)14-18(23)15-20(21,2)3/h7-14,25H,15H2,1-6H3/b9-7-,11-10+,12-8+,16-13-/t21-/m1/s1
InChIKeyOFBUOGYUIMWPNR-FALWTYMYSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (CID 176774593) is methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)\C=C\[C@@]1(O)C(/C=C\C=C\N(C)C)=CC(=O)CC1(C)C.
What is the InChIKey of methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is OFBUOGYUIMWPNR-FALWTYMYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-16(13-19(24)26-6)10-11-21(25)17(9-7-8-12-22(4)5)14-18(23)15-20(21,2)3/h7-14,25H,15H2,1-6H3/b9-7-,11-10+,12-8+,16-13-/t21-/m1/s1.
What are the key properties of methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 359.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 176774593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).