(2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one

C20H22O4 — CID 101350296

IUPAC(2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)C(c2ccccc2)(C(O)c2ccccc2)O1
InChIInChI=1S/C20H22O4/c1-19(2,3)18-23-17(22)20(24-18,15-12-8-5-9-13-15)16(21)14-10-6-4-7-11-14/h4-13,16,18,21H,1-3H3/t16?,18-,20?/m1/s1
InChIKeySFLRMDJICXEEMM-KGXSXCIVSA-N
MW326.39 g/mol
LogP3.56
Rot. Bonds3

About (2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one

(2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one (PubChem CID 101350296) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one
PubChem CID101350296
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)C(c2ccccc2)(C(O)c2ccccc2)O1
InChIInChI=1S/C20H22O4/c1-19(2,3)18-23-17(22)20(24-18,15-12-8-5-9-13-15)16(21)14-10-6-4-7-11-14/h4-13,16,18,21H,1-3H3/t16?,18-,20?/m1/s1
InChIKeySFLRMDJICXEEMM-KGXSXCIVSA-N
XLogP3.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione
CID 102252985
2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione
CID 101353890
(2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one
CID 101465852
(2S,5S)-2-tert-butyl-5-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
CID 102354439
(2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
CID 11189586
(2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one
CID 10542245
(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one
CID 101465854
(2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one
CID 101353895
(R)-[(2S,3S)-3-methyl-2-phenyloxiran-2-yl]-phenylmethanol
CID 134930519
(R)-[(2S,3R)-3-methyl-2-phenyloxiran-2-yl]-phenylmethanol
CID 134931163
(2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one
CID 11630460
5-[hydroxy(phenyl)methyl]-1-methyl-5-phenylimidazolidine-2,4-dione
CID 14493358

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one?
The IUPAC name of (2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one (CID 101350296) is (2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one is CC(C)(C)[C@@H]1OC(=O)C(c2ccccc2)(C(O)c2ccccc2)O1.
What is the InChIKey of (2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one?
The InChIKey is SFLRMDJICXEEMM-KGXSXCIVSA-N. The full InChI is InChI=1S/C20H22O4/c1-19(2,3)18-23-17(22)20(24-18,15-12-8-5-9-13-15)16(21)14-10-6-4-7-11-14/h4-13,16,18,21H,1-3H3/t16?,18-,20?/m1/s1.
What are the key properties of (2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one?
(2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one has a molecular weight of 326.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one is sourced from PubChem (CID 101350296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).