(3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one

C24H30O3 — CID 101114396

IUPAC(3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one
SMILESCc1cc(C)c(CC2[C@H](O)C(=O)O[C@@H]2Cc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C24H30O3/c1-13-7-15(3)19(16(4)8-13)11-21-22(27-24(26)23(21)25)12-20-17(5)9-14(2)10-18(20)6/h7-10,21-23,25H,11-12H2,1-6H3/t21?,22-,23+/m1/s1
InChIKeyXLQJRSLZSFQUOW-NRSZHQCHSA-N
MW366.50 g/mol
LogP4.22
Rot. Bonds4

About (3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one

(3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one (PubChem CID 101114396) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is (3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one
PubChem CID101114396
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name(3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one
SMILESCc1cc(C)c(CC2[C@H](O)C(=O)O[C@@H]2Cc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C24H30O3/c1-13-7-15(3)19(16(4)8-13)11-21-22(27-24(26)23(21)25)12-20-17(5)9-14(2)10-18(20)6/h7-10,21-23,25H,11-12H2,1-6H3/t21?,22-,23+/m1/s1
InChIKeyXLQJRSLZSFQUOW-NRSZHQCHSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one?
The IUPAC name of (3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one (CID 101114396) is (3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one is Cc1cc(C)c(CC2[C@H](O)C(=O)O[C@@H]2Cc2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of (3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one?
The InChIKey is XLQJRSLZSFQUOW-NRSZHQCHSA-N. The full InChI is InChI=1S/C24H30O3/c1-13-7-15(3)19(16(4)8-13)11-21-22(27-24(26)23(21)25)12-20-17(5)9-14(2)10-18(20)6/h7-10,21-23,25H,11-12H2,1-6H3/t21?,22-,23+/m1/s1.
What are the key properties of (3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one?
(3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one has a molecular weight of 366.50 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-hydroxy-4,5-bis[(2,4,6-trimethylphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 101114396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).