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

C26H29N3O5 — CID 155541068

IUPAC(2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
SMILESCCCCc1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1
InChIInChI=1S/C26H29N3O5/c1-2-3-14-21-15-29(28-27-21)16-22(30)23-24(32-17-19-10-6-4-7-11-19)25(26(31)34-23)33-18-20-12-8-5-9-13-20/h4-13,15,22-23,30H,2-3,14,16-18H2,1H3/t22-,23+/m0/s1
InChIKeyYURPVQUSDMJKCJ-XZOQPEGZSA-N
MW463.53 g/mol
LogP3.55
Rot. Bonds12

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

(2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one (PubChem CID 155541068) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
PubChem CID155541068
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
SMILESCCCCc1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1
InChIInChI=1S/C26H29N3O5/c1-2-3-14-21-15-29(28-27-21)16-22(30)23-24(32-17-19-10-6-4-7-11-19)25(26(31)34-23)33-18-20-12-8-5-9-13-20/h4-13,15,22-23,30H,2-3,14,16-18H2,1H3/t22-,23+/m0/s1
InChIKeyYURPVQUSDMJKCJ-XZOQPEGZSA-N
XLogP3.55
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

(2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155534038
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
2-(1-hydroxy-2-methoxyethyl)-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 142525192
(5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
CID 90682869
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
(2R)-2-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-4-phenylmethoxy-2H-furan-5-one
CID 70356460
2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
CID 118355029
1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol
CID 46863503

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one (CID 155541068) is (2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one is CCCCc1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1.
What is the InChIKey of (2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The InChIKey is YURPVQUSDMJKCJ-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-2-3-14-21-15-29(28-27-21)16-22(30)23-24(32-17-19-10-6-4-7-11-19)25(26(31)34-23)33-18-20-12-8-5-9-13-20/h4-13,15,22-23,30H,2-3,14,16-18H2,1H3/t22-,23+/m0/s1.
What are the key properties of (2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
(2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one has a molecular weight of 463.53 g/mol, XLogP of 3.55, 12 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-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one is sourced from PubChem (CID 155541068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).