methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate

C23H31NO6 — CID 135424464

IUPACmethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
SMILESCCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC(=O)OC)oc1=O
InChIInChI=1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+
InChIKeyQBIHIGNYQFSBGW-NOTXRLOZSA-N
MW417.50 g/mol
LogP4.80
Rot. Bonds11

About methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate

methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate (PubChem CID 135424464) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
PubChem CID135424464
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Namemethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
SMILESCCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC(=O)OC)oc1=O
InChIInChI=1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+
InChIKeyQBIHIGNYQFSBGW-NOTXRLOZSA-N
XLogP4.80
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
The IUPAC name of methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate (CID 135424464) is methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate.
What is the SMILES notation for methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
The canonical SMILES for methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate is CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC(=O)OC)oc1=O.
What is the InChIKey of methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
The InChIKey is QBIHIGNYQFSBGW-NOTXRLOZSA-N. The full InChI is InChI=1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+.
What are the key properties of methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate has a molecular weight of 417.50 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate is sourced from PubChem (CID 135424464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).