bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate

C32H34O8 — CID 1043800

IUPACbis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate
SMILESCC1=C(OC(=O)CCC(=O)OC2=C(C)C(=O)O[C@H](c3ccccc3)C2(C)C)C(C)(C)[C@@H](c2ccccc2)OC1=O
InChIInChI=1S/C32H34O8/c1-19-25(31(3,4)27(39-29(19)35)21-13-9-7-10-14-21)37-23(33)17-18-24(34)38-26-20(2)30(36)40-28(32(26,5)6)22-15-11-8-12-16-22/h7-16,27-28H,17-18H2,1-6H3/t27-,28-/m1/s1
InChIKeyBZEYOLOPNZWUGC-VSGBNLITSA-N
MW546.62 g/mol
LogP6.05
Rot. Bonds7

About bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate

bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate (PubChem CID 1043800) has the molecular formula C32H34O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate.

Molecular Properties

Compound Namebis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate
PubChem CID1043800
Molecular FormulaC32H34O8
Molecular Weight546.62 g/mol
Exact Mass546.23
IUPAC Namebis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate
SMILESCC1=C(OC(=O)CCC(=O)OC2=C(C)C(=O)O[C@H](c3ccccc3)C2(C)C)C(C)(C)[C@@H](c2ccccc2)OC1=O
InChIInChI=1S/C32H34O8/c1-19-25(31(3,4)27(39-29(19)35)21-13-9-7-10-14-21)37-23(33)17-18-24(34)38-26-20(2)30(36)40-28(32(26,5)6)22-15-11-8-12-16-22/h7-16,27-28H,17-18H2,1-6H3/t27-,28-/m1/s1
InChIKeyBZEYOLOPNZWUGC-VSGBNLITSA-N
XLogP6.05
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 134890192
[(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate
CID 1038866
[(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate
CID 1044917
4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 2941803
(2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 1300921
[(2S)-2-methyl-3-phenyloxiran-2-yl]methanol
CID 146013976
4-methyl-5-oxo-2-phenyl-2H-furan-3-carboxylic acid
CID 141356262
methyl 3-[(4R,5R)-2-methyl-4,5-diphenyl-1,3-dioxolan-2-yl]propanoate
CID 10711237
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
1-(2-acetyl-3-phenyloxiran-2-yl)ethanone
CID 75183920
(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396
(3,6-dimethyl-2,5-diphenyl-2H-1,4-dioxin-3-yl) acetate
CID 575749

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate?
The IUPAC name of bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate (CID 1043800) is bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate.
What is the SMILES notation for bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate?
The canonical SMILES for bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate is CC1=C(OC(=O)CCC(=O)OC2=C(C)C(=O)O[C@H](c3ccccc3)C2(C)C)C(C)(C)[C@@H](c2ccccc2)OC1=O.
What is the InChIKey of bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate?
The InChIKey is BZEYOLOPNZWUGC-VSGBNLITSA-N. The full InChI is InChI=1S/C32H34O8/c1-19-25(31(3,4)27(39-29(19)35)21-13-9-7-10-14-21)37-23(33)17-18-24(34)38-26-20(2)30(36)40-28(32(26,5)6)22-15-11-8-12-16-22/h7-16,27-28H,17-18H2,1-6H3/t27-,28-/m1/s1.
What are the key properties of bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate?
bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate has a molecular weight of 546.62 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate is sourced from PubChem (CID 1043800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).