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

C₂₆H₂₉N₃O₅ — CID 155541068

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 CID: 155541068
• Molecular Formula: C₂₆H₂₉N₃O₅
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: (2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
• SMILES: CCCCc1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1
• InChI: 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
• InChIKey: YURPVQUSDMJKCJ-XZOQPEGZSA-N
• XLogP: 3.55
• TPSA: 95.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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).

Sources

• PubChem CID 155541068 — identifiers, structure, computed properties (public domain)

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