(2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one

C32H41N3O5 — CID 155534038

IUPAC(2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
SMILESCCCCCCCCCCc1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1
InChIInChI=1S/C32H41N3O5/c1-2-3-4-5-6-7-8-15-20-27-21-35(34-33-27)22-28(36)29-30(38-23-25-16-11-9-12-17-25)31(32(37)40-29)39-24-26-18-13-10-14-19-26/h9-14,16-19,21,28-29,36H,2-8,15,20,22-24H2,1H3/t28-,29+/m0/s1
InChIKeyOODVVWXCMUDRDG-URLMMPGGSA-N
MW547.70 g/mol
LogP5.89
Rot. Bonds18

About (2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one

(2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one (PubChem CID 155534038) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is (2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
PubChem CID155534038
Molecular FormulaC32H41N3O5
Molecular Weight547.70 g/mol
Exact Mass547.30
IUPAC Name(2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
SMILESCCCCCCCCCCc1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1
InChIInChI=1S/C32H41N3O5/c1-2-3-4-5-6-7-8-15-20-27-21-35(34-33-27)22-28(36)29-30(38-23-25-16-11-9-12-17-25)31(32(37)40-29)39-24-26-18-13-10-14-19-26/h9-14,16-19,21,28-29,36H,2-8,15,20,22-24H2,1H3/t28-,29+/m0/s1
InChIKeyOODVVWXCMUDRDG-URLMMPGGSA-N
XLogP5.89
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155541068
N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide
CID 155522869
(2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155514485
tert-butyl 4-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 155552313
(5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
CID 90682869
2-(1-hydroxy-2-methoxyethyl)-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 142525192
1-benzyl-4-pentyltriazole
CID 71590860
2-(1,2-dihydroxyethyl)-4-(2,3-dimethyl-4-silylbutan-2-yl)oxy-3-phenylmethoxy-2H-furan-5-one
CID 173259006
2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
CID 118355049
1-(2-methylpropyl)-4-octyltriazole
CID 163401173
2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
CID 118355029
4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole
CID 11542678

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one (CID 155534038) is (2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one is CCCCCCCCCCc1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1.
What is the InChIKey of (2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The InChIKey is OODVVWXCMUDRDG-URLMMPGGSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-2-3-4-5-6-7-8-15-20-27-21-35(34-33-27)22-28(36)29-30(38-23-25-16-11-9-12-17-25)31(32(37)40-29)39-24-26-18-13-10-14-19-26/h9-14,16-19,21,28-29,36H,2-8,15,20,22-24H2,1H3/t28-,29+/m0/s1.
What are the key properties of (2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
(2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one has a molecular weight of 547.70 g/mol, XLogP of 5.89, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one is sourced from PubChem (CID 155534038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).