methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate

C25H32F3NO6 — CID 162592576

IUPACmethyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate
SMILESCOC(=O)N/C=C/CC[C@H](C)c1cc(O)c(C(=O)/C(C)=C/C=C(/C)CCCCC(F)(F)F)c(=O)o1
InChIInChI=1S/C25H32F3NO6/c1-16(9-5-7-13-25(26,27)28)11-12-18(3)22(31)21-19(30)15-20(35-23(21)32)17(2)10-6-8-14-29-24(33)34-4/h8,11-12,14-15,17,30H,5-7,9-10,13H2,1-4H3,(H,29,33)/b14-8+,16-11-,18-12+/t17-/m0/s1
InChIKeyFLOUQRLLQRHJOU-MTQLHVAFSA-N
MW499.53 g/mol
LogP6.30
Rot. Bonds12

About methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate

methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate (PubChem CID 162592576) has the molecular formula C25H32F3NO6 and a molecular weight of 499.53 g/mol. Its IUPAC name is methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate
PubChem CID162592576
Molecular FormulaC25H32F3NO6
Molecular Weight499.53 g/mol
Exact Mass499.22
IUPAC Namemethyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate
SMILESCOC(=O)N/C=C/CC[C@H](C)c1cc(O)c(C(=O)/C(C)=C/C=C(/C)CCCCC(F)(F)F)c(=O)o1
InChIInChI=1S/C25H32F3NO6/c1-16(9-5-7-13-25(26,27)28)11-12-18(3)22(31)21-19(30)15-20(35-23(21)32)17(2)10-6-8-14-29-24(33)34-4/h8,11-12,14-15,17,30H,5-7,9-10,13H2,1-4H3,(H,29,33)/b14-8+,16-11-,18-12+/t17-/m0/s1
InChIKeyFLOUQRLLQRHJOU-MTQLHVAFSA-N
XLogP6.30
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.30
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,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate?
The IUPAC name of methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate (CID 162592576) is methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate.
What is the SMILES notation for methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate?
The canonical SMILES for methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate is COC(=O)N/C=C/CC[C@H](C)c1cc(O)c(C(=O)/C(C)=C/C=C(/C)CCCCC(F)(F)F)c(=O)o1.
What is the InChIKey of methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate?
The InChIKey is FLOUQRLLQRHJOU-MTQLHVAFSA-N. The full InChI is InChI=1S/C25H32F3NO6/c1-16(9-5-7-13-25(26,27)28)11-12-18(3)22(31)21-19(30)15-20(35-23(21)32)17(2)10-6-8-14-29-24(33)34-4/h8,11-12,14-15,17,30H,5-7,9-10,13H2,1-4H3,(H,29,33)/b14-8+,16-11-,18-12+/t17-/m0/s1.
What are the key properties of methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate?
methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate has a molecular weight of 499.53 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate is sourced from PubChem (CID 162592576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).