1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate

C50H74N2O10 — CID 67657932

IUPAC1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate
SMILESCCCCCCCCCCCCC(OC(=O)Nc1ccccc1)C1=C(C)C(=O)OC1O.CCCCCCCCCCCCC(OC(=O)Nc1ccccc1)C1=CC(=O)OC1(C)O
InChIInChI=1S/2C25H37NO5/c1-3-4-5-6-7-8-9-10-11-15-18-22(21-19-23(27)31-25(21,2)29)30-24(28)26-20-16-13-12-14-17-20;1-3-4-5-6-7-8-9-10-11-15-18-21(22-19(2)23(27)31-24(22)28)30-25(29)26-20-16-13-12-14-17-20/h12-14,16-17,19,22,29H,3-11,15,18H2,1-2H3,(H,26,28);12-14,16-17,21,24,28H,3-11,15,18H2,1-2H3,(H,26,29)
InChIKeyCHMYPFUYOQLLQP-UHFFFAOYSA-N
MW863.15 g/mol
LogP12.21
Rot. Bonds28

About 1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate

1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate (PubChem CID 67657932) has the molecular formula C50H74N2O10 and a molecular weight of 863.15 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate.

Molecular Properties

Compound Name1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate
PubChem CID67657932
Molecular FormulaC50H74N2O10
Molecular Weight863.15 g/mol
Exact Mass862.53
IUPAC Name1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate
SMILESCCCCCCCCCCCCC(OC(=O)Nc1ccccc1)C1=C(C)C(=O)OC1O.CCCCCCCCCCCCC(OC(=O)Nc1ccccc1)C1=CC(=O)OC1(C)O
InChIInChI=1S/2C25H37NO5/c1-3-4-5-6-7-8-9-10-11-15-18-22(21-19-23(27)31-25(21,2)29)30-24(28)26-20-16-13-12-14-17-20;1-3-4-5-6-7-8-9-10-11-15-18-21(22-19(2)23(27)31-24(22)28)30-25(29)26-20-16-13-12-14-17-20/h12-14,16-17,19,22,29H,3-11,15,18H2,1-2H3,(H,26,28);12-14,16-17,21,24,28H,3-11,15,18H2,1-2H3,(H,26,29)
InChIKeyCHMYPFUYOQLLQP-UHFFFAOYSA-N
XLogP12.21
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.15
LogP ≤ 512.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-hexadecoxy-2-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
CID 71586856
3-pentyl-N-phenylnonanamide
CID 155185761
dodecyl N-phenylcarbamate
CID 521818
(2-dodecylphenyl) N-phenylcarbamate
CID 141284635
2-butoxy-N-phenyldodecanamide
CID 70626065
[(Z)-1-cyclopentyloct-2-enyl] N-phenylcarbamate
CID 10734137
bis(1-phenyloctyl) carbonate
CID 67179048
ethyl (2R)-2-anilinotridecanoate
CID 155931058
(1-anilino-1-oxohexan-2-yl) acetate
CID 134107020
[(1R)-4-hydroxy-1-(4-hydroxyphenyl)butyl] N-phenylcarbamate
CID 23836660
(1-anilino-1-oxooctadecan-3-yl) 2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetate
CID 70452351
(4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid
CID 67919886

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate?
The IUPAC name of 1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate (CID 67657932) is 1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate.
What is the SMILES notation for 1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate?
The canonical SMILES for 1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate is CCCCCCCCCCCCC(OC(=O)Nc1ccccc1)C1=C(C)C(=O)OC1O.CCCCCCCCCCCCC(OC(=O)Nc1ccccc1)C1=CC(=O)OC1(C)O.
What is the InChIKey of 1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate?
The InChIKey is CHMYPFUYOQLLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H37NO5/c1-3-4-5-6-7-8-9-10-11-15-18-22(21-19-23(27)31-25(21,2)29)30-24(28)26-20-16-13-12-14-17-20;1-3-4-5-6-7-8-9-10-11-15-18-21(22-19(2)23(27)31-24(22)28)30-25(29)26-20-16-13-12-14-17-20/h12-14,16-17,19,22,29H,3-11,15,18H2,1-2H3,(H,26,28);12-14,16-17,21,24,28H,3-11,15,18H2,1-2H3,(H,26,29).
What are the key properties of 1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate?
1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate has a molecular weight of 863.15 g/mol, XLogP of 12.21, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate is sourced from PubChem (CID 67657932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).