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

C28H24BrN3O5 — CID 155514485

IUPAC(2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
SMILESO=C1O[C@H]([C@@H](O)Cn2cc(-c3ccc(Br)cc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
InChIInChI=1S/C28H24BrN3O5/c29-22-13-11-21(12-14-22)23-15-32(31-30-23)16-24(33)25-26(35-17-19-7-3-1-4-8-19)27(28(34)37-25)36-18-20-9-5-2-6-10-20/h1-15,24-25,33H,16-18H2/t24-,25+/m0/s1
InChIKeyWQDBZUZQTFGMJY-LOSJGSFVSA-N
MW562.42 g/mol
LogP4.64
Rot. Bonds10

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

(2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one (PubChem CID 155514485) has the molecular formula C28H24BrN3O5 and a molecular weight of 562.42 g/mol. Its IUPAC name is (2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
PubChem CID155514485
Molecular FormulaC28H24BrN3O5
Molecular Weight562.42 g/mol
Exact Mass561.09
IUPAC Name(2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
SMILESO=C1O[C@H]([C@@H](O)Cn2cc(-c3ccc(Br)cc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
InChIInChI=1S/C28H24BrN3O5/c29-22-13-11-21(12-14-22)23-15-32(31-30-23)16-24(33)25-26(35-17-19-7-3-1-4-8-19)27(28(34)37-25)36-18-20-9-5-2-6-10-20/h1-15,24-25,33H,16-18H2/t24-,25+/m0/s1
InChIKeyWQDBZUZQTFGMJY-LOSJGSFVSA-N
XLogP4.64
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one (CID 155514485) is (2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one is O=C1O[C@H]([C@@H](O)Cn2cc(-c3ccc(Br)cc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1.
What is the InChIKey of (2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The InChIKey is WQDBZUZQTFGMJY-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H24BrN3O5/c29-22-13-11-21(12-14-22)23-15-32(31-30-23)16-24(33)25-26(35-17-19-7-3-1-4-8-19)27(28(34)37-25)36-18-20-9-5-2-6-10-20/h1-15,24-25,33H,16-18H2/t24-,25+/m0/s1.
What are the key properties of (2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
(2R)-2-[(1S)-2-[4-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one has a molecular weight of 562.42 g/mol, XLogP of 4.64, 10 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-(4-bromophenyl)triazol-1-yl]-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one is sourced from PubChem (CID 155514485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).