(2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one

C24H36O3 — CID 10761842

IUPAC(2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one
SMILESC[C@H]1C=C(CCCCCCCCCCCCOCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H36O3/c1-21-19-23(24(25)27-21)17-13-8-6-4-2-3-5-7-9-14-18-26-20-22-15-11-10-12-16-22/h10-12,15-16,19,21H,2-9,13-14,17-18,20H2,1H3/t21-/m0/s1
InChIKeyRYGRFNQAUOLROU-NRFANRHFSA-N
MW372.55 g/mol
LogP6.37
Rot. Bonds15

About (2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one

(2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one (PubChem CID 10761842) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one
PubChem CID10761842
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one
SMILESC[C@H]1C=C(CCCCCCCCCCCCOCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H36O3/c1-21-19-23(24(25)27-21)17-13-8-6-4-2-3-5-7-9-14-18-26-20-22-15-11-10-12-16-22/h10-12,15-16,19,21H,2-9,13-14,17-18,20H2,1H3/t21-/m0/s1
InChIKeyRYGRFNQAUOLROU-NRFANRHFSA-N
XLogP6.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
(2R)-2-methyl-4-(5-methylhexyl)-2H-furan-5-one
CID 162984436
trimethyl(11-phenylmethoxyundecyl)silane
CID 20775242
azane;hexoxymethylbenzene
CID 174805489
(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 10099194
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
(2R)-3-hydroxy-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-2H-furan-5-one
CID 54688190
(4S)-4-(10-phenylmethoxydecyl)-1,3-dioxolan-2-one
CID 101081018
(9-bromo-9,9-dideuteriononoxy)methylbenzene
CID 162744112
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one (CID 10761842) is (2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one is C[C@H]1C=C(CCCCCCCCCCCCOCc2ccccc2)C(=O)O1.
What is the InChIKey of (2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one?
The InChIKey is RYGRFNQAUOLROU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36O3/c1-21-19-23(24(25)27-21)17-13-8-6-4-2-3-5-7-9-14-18-26-20-22-15-11-10-12-16-22/h10-12,15-16,19,21H,2-9,13-14,17-18,20H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one?
(2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one has a molecular weight of 372.55 g/mol, XLogP of 6.37, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(12-phenylmethoxydodecyl)-2H-furan-5-one is sourced from PubChem (CID 10761842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).