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

C29H27N3O6 — CID 155514282

IUPAC(2R)-2-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
SMILESCOc1ccc(-c2cn(C[C@H](O)[C@H]3OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
InChIInChI=1S/C29H27N3O6/c1-35-23-14-12-22(13-15-23)24-16-32(31-30-24)17-25(33)26-27(36-18-20-8-4-2-5-9-20)28(29(34)38-26)37-19-21-10-6-3-7-11-21/h2-16,25-26,33H,17-19H2,1H3/t25-,26+/m0/s1
InChIKeyBMSRCYJLRFIISZ-IZZNHLLZSA-N
MW513.55 g/mol
LogP3.89
Rot. Bonds11

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

(2R)-2-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one (PubChem CID 155514282) 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-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
PubChem CID155514282
Molecular FormulaC29H27N3O6
Molecular Weight513.55 g/mol
Exact Mass513.19
IUPAC Name(2R)-2-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
SMILESCOc1ccc(-c2cn(C[C@H](O)[C@H]3OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
InChIInChI=1S/C29H27N3O6/c1-35-23-14-12-22(13-15-23)24-16-32(31-30-24)17-25(33)26-27(36-18-20-8-4-2-5-9-20)28(29(34)38-26)37-19-21-10-6-3-7-11-21/h2-16,25-26,33H,17-19H2,1H3/t25-,26+/m0/s1
InChIKeyBMSRCYJLRFIISZ-IZZNHLLZSA-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-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one (CID 155514282) is (2R)-2-[(1S)-1-hydroxy-2-[4-(4-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-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one is COc1ccc(-c2cn(C[C@H](O)[C@H]3OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1.
What is the InChIKey of (2R)-2-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
The InChIKey is BMSRCYJLRFIISZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-35-23-14-12-22(13-15-23)24-16-32(31-30-24)17-25(33)26-27(36-18-20-8-4-2-5-9-20)28(29(34)38-26)37-19-21-10-6-3-7-11-21/h2-16,25-26,33H,17-19H2,1H3/t25-,26+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one?
(2R)-2-[(1S)-1-hydroxy-2-[4-(4-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-(4-methoxyphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one is sourced from PubChem (CID 155514282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).