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

C29H27N3O6 — CID 155516439

IUPAC(2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
SMILESCOc1ccccc1-c1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1
InChIInChI=1S/C29H27N3O6/c1-35-25-15-9-8-14-22(25)23-16-32(31-30-23)17-24(33)26-27(36-18-20-10-4-2-5-11-20)28(29(34)38-26)37-19-21-12-6-3-7-13-21/h2-16,24,26,33H,17-19H2,1H3/t24-,26+/m0/s1
InChIKeySYCNRTIRQDQKML-AZGAKELHSA-N
MW513.55 g/mol
LogP3.89
Rot. Bonds11

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

(2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one (PubChem CID 155516439) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
PubChem CID155516439
Molecular FormulaC29H27N3O6
Molecular Weight513.55 g/mol
Exact Mass513.19
IUPAC Name(2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
SMILESCOc1ccccc1-c1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1
InChIInChI=1S/C29H27N3O6/c1-35-25-15-9-8-14-22(25)23-16-32(31-30-23)17-24(33)26-27(36-18-20-10-4-2-5-11-20)28(29(34)38-26)37-19-21-12-6-3-7-13-21/h2-16,24,26,33H,17-19H2,1H3/t24-,26+/m0/s1
InChIKeySYCNRTIRQDQKML-AZGAKELHSA-N
XLogP3.89
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one (CID 155516439) is (2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one is COc1ccccc1-c1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1.
What is the InChIKey of (2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The InChIKey is SYCNRTIRQDQKML-AZGAKELHSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-35-25-15-9-8-14-22(25)23-16-32(31-30-23)17-24(33)26-27(36-18-20-10-4-2-5-11-20)28(29(34)38-26)37-19-21-12-6-3-7-13-21/h2-16,24,26,33H,17-19H2,1H3/t24-,26+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
(2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one has a molecular weight of 513.55 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-hydroxy-2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one is sourced from PubChem (CID 155516439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).