methyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate

C14H17NO6 — CID 144743384

IUPACmethyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate
SMILESCOC(=O)N/C=C/CCC(C)c1cc(O)c(C=O)c(=O)o1
InChIInChI=1S/C14H17NO6/c1-9(5-3-4-6-15-14(19)20-2)12-7-11(17)10(8-16)13(18)21-12/h4,6-9,17H,3,5H2,1-2H3,(H,15,19)/b6-4+
InChIKeyJUHFNPMCTMYFGN-GQCTYLIASA-N
MW295.29 g/mol
LogP1.91
Rot. Bonds6

About methyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate

methyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate (PubChem CID 144743384) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate
PubChem CID144743384
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namemethyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate
SMILESCOC(=O)N/C=C/CCC(C)c1cc(O)c(C=O)c(=O)o1
InChIInChI=1S/C14H17NO6/c1-9(5-3-4-6-15-14(19)20-2)12-7-11(17)10(8-16)13(18)21-12/h4,6-9,17H,3,5H2,1-2H3,(H,15,19)/b6-4+
InChIKeyJUHFNPMCTMYFGN-GQCTYLIASA-N
XLogP1.91
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Myxopyronin B
CID 135423114
Myxopyronin A
CID 135455925
Desmethyl myxopyronin B
CID 135424464
methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate
CID 135528897
methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,9E,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate
CID 136192878
Corallopyronin A
CID 136640818
CID 136795445
CID 136795445
methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-methoxy-6-oxopyran-2-yl]hex-1-enyl]carbamate
CID 44396014
methyl N-[(Z)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate
CID 135598574
methyl N-[(E)-5-[5-[(2Z,4Z)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate
CID 136048739
methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E)-2-methylnona-2,4-dienoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate
CID 136109049
methyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate
CID 137028520

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate?
The IUPAC name of methyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate (CID 144743384) is methyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate.
What is the SMILES notation for methyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate?
The canonical SMILES for methyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate is COC(=O)N/C=C/CCC(C)c1cc(O)c(C=O)c(=O)o1.
What is the InChIKey of methyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate?
The InChIKey is JUHFNPMCTMYFGN-GQCTYLIASA-N. The full InChI is InChI=1S/C14H17NO6/c1-9(5-3-4-6-15-14(19)20-2)12-7-11(17)10(8-16)13(18)21-12/h4,6-9,17H,3,5H2,1-2H3,(H,15,19)/b6-4+.
What are the key properties of methyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate?
methyl N-[(E)-5-(5-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate has a molecular weight of 295.29 g/mol, XLogP of 1.91, 6 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-formyl-4-hydroxy-6-oxopyran-2-yl)hex-1-enyl]carbamate is sourced from PubChem (CID 144743384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).