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

C21H22O3 — CID 101465854

IUPAC(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@](/C=C/c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C21H22O3/c1-20(2,3)19-23-18(22)21(24-19,17-12-8-5-9-13-17)15-14-16-10-6-4-7-11-16/h4-15,19H,1-3H3/b15-14+/t19-,21+/m1/s1
InChIKeyRWBMWFWEDBAKLC-GZDWSQBXSA-N
MW322.40 g/mol
LogP4.54
Rot. Bonds3

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

(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one (PubChem CID 101465854) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one
PubChem CID101465854
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@](/C=C/c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C21H22O3/c1-20(2,3)19-23-18(22)21(24-19,17-12-8-5-9-13-17)15-14-16-10-6-4-7-11-16/h4-15,19H,1-3H3/b15-14+/t19-,21+/m1/s1
InChIKeyRWBMWFWEDBAKLC-GZDWSQBXSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one
CID 11630460
(2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one
CID 101465852
3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione
CID 102252985
(1S,5R,6R)-6-ethenyl-1-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 10513426
4-methyl-3,3-diphenyloxetan-2-one
CID 87128562
2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 11272311
7a-[(Z)-2-phenylethenyl]-1aH-oxireno[2,3-b]chromen-7-one
CID 46742719
(1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one
CID 101417104
3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione
CID 2946381
(2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
CID 11189586
(1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 101007824
cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate
CID 154711262

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one?
The IUPAC name of (2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one (CID 101465854) is (2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one is CC(C)(C)[C@@H]1OC(=O)[C@](/C=C/c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one?
The InChIKey is RWBMWFWEDBAKLC-GZDWSQBXSA-N. The full InChI is InChI=1S/C21H22O3/c1-20(2,3)19-23-18(22)21(24-19,17-12-8-5-9-13-17)15-14-16-10-6-4-7-11-16/h4-15,19H,1-3H3/b15-14+/t19-,21+/m1/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one?
(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one has a molecular weight of 322.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one is sourced from PubChem (CID 101465854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).