1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione

C25H27N3O7 — CID 22808809

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione
SMILESCc1ccccc1C(=O)C(O)[C@H]1O[C@@H](N2CN(C)C(=O)NC2=O)C[C@@]1(O)C(=O)c1ccccc1C
InChIInChI=1S/C25H27N3O7/c1-14-8-4-6-10-16(14)19(29)20(30)22-25(34,21(31)17-11-7-5-9-15(17)2)12-18(35-22)28-13-27(3)23(32)26-24(28)33/h4-11,18,20,22,30,34H,12-13H2,1-3H3,(H,26,32,33)/t18-,20?,22-,25-/m1/s1
InChIKeyPUBVBZGZCDTSLJ-VGBFSNKQSA-N
MW481.51 g/mol
LogP1.61
Rot. Bonds6

About 1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione (PubChem CID 22808809) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione
PubChem CID22808809
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione
SMILESCc1ccccc1C(=O)C(O)[C@H]1O[C@@H](N2CN(C)C(=O)NC2=O)C[C@@]1(O)C(=O)c1ccccc1C
InChIInChI=1S/C25H27N3O7/c1-14-8-4-6-10-16(14)19(29)20(30)22-25(34,21(31)17-11-7-5-9-15(17)2)12-18(35-22)28-13-27(3)23(32)26-24(28)33/h4-11,18,20,22,30,34H,12-13H2,1-3H3,(H,26,32,33)/t18-,20?,22-,25-/m1/s1
InChIKeyPUBVBZGZCDTSLJ-VGBFSNKQSA-N
XLogP1.61
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione (CID 22808809) is 1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione is Cc1ccccc1C(=O)C(O)[C@H]1O[C@@H](N2CN(C)C(=O)NC2=O)C[C@@]1(O)C(=O)c1ccccc1C.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione?
The InChIKey is PUBVBZGZCDTSLJ-VGBFSNKQSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-14-8-4-6-10-16(14)19(29)20(30)22-25(34,21(31)17-11-7-5-9-15(17)2)12-18(35-22)28-13-27(3)23(32)26-24(28)33/h4-11,18,20,22,30,34H,12-13H2,1-3H3,(H,26,32,33)/t18-,20?,22-,25-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione has a molecular weight of 481.51 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 22808809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).