2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione

C31H32O7 — CID 11272311

IUPAC2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CC(C(=O)c2ccc(OC)cc2)[C@@]2(c3ccccc3)O[C@H](C(C)(C)C)OC2=O)cc1
InChIInChI=1S/C31H32O7/c1-30(2,3)29-37-28(34)31(38-29,22-9-7-6-8-10-22)25(27(33)21-13-17-24(36-5)18-14-21)19-26(32)20-11-15-23(35-4)16-12-20/h6-18,25,29H,19H2,1-5H3/t25?,29-,31-/m1/s1
InChIKeyPVEOUAWJSRDHBP-VWBAYFHTSA-N
MW516.59 g/mol
LogP5.62
Rot. Bonds9

About 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione

2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione (PubChem CID 11272311) has the molecular formula C31H32O7 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione
PubChem CID11272311
Molecular FormulaC31H32O7
Molecular Weight516.59 g/mol
Exact Mass516.21
IUPAC Name2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CC(C(=O)c2ccc(OC)cc2)[C@@]2(c3ccccc3)O[C@H](C(C)(C)C)OC2=O)cc1
InChIInChI=1S/C31H32O7/c1-30(2,3)29-37-28(34)31(38-29,22-9-7-6-8-10-22)25(27(33)21-13-17-24(36-5)18-14-21)19-26(32)20-11-15-23(35-4)16-12-20/h6-18,25,29H,19H2,1-5H3/t25?,29-,31-/m1/s1
InChIKeyPVEOUAWJSRDHBP-VWBAYFHTSA-N
XLogP5.62
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione with MolForge

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Related Compounds

(2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
CID 11189586
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 22934308
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 4916468
(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione
CID 1471338
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
1-(4-methoxyphenyl)-2-methyl-5-phenylpentane-1,3,5-trione
CID 19847704
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 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) is 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)CC(C(=O)c2ccc(OC)cc2)[C@@]2(c3ccccc3)O[C@H](C(C)(C)C)OC2=O)cc1.
What is the InChIKey of 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione?
The InChIKey is PVEOUAWJSRDHBP-VWBAYFHTSA-N. The full InChI is InChI=1S/C31H32O7/c1-30(2,3)29-37-28(34)31(38-29,22-9-7-6-8-10-22)25(27(33)21-13-17-24(36-5)18-14-21)19-26(32)20-11-15-23(35-4)16-12-20/h6-18,25,29H,19H2,1-5H3/t25?,29-,31-/m1/s1.
What are the key properties of 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione?
2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione has a molecular weight of 516.59 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 11272311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).