4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate

C40H40O8 — CID 10841935

IUPAC4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
SMILESCC1=C(C(=O)OCCCCOC(=O)C2CC(c3ccccc3)(c3ccccc3)OOC2(C)O)CC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C40H40O8/c1-29-34(27-39(46-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31)36(41)44-25-15-16-26-45-37(42)35-28-40(48-47-38(35,2)43,32-21-11-5-12-22-32)33-23-13-6-14-24-33/h3-14,17-24,35,43H,15-16,25-28H2,1-2H3
InChIKeyYBHHGFKXCDVSCH-UHFFFAOYSA-N
MW648.75 g/mol
LogP7.11
Rot. Bonds11

About 4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate

4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate (PubChem CID 10841935) has the molecular formula C40H40O8 and a molecular weight of 648.75 g/mol. Its IUPAC name is 4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate.

Molecular Properties

Compound Name4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
PubChem CID10841935
Molecular FormulaC40H40O8
Molecular Weight648.75 g/mol
Exact Mass648.27
IUPAC Name4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
SMILESCC1=C(C(=O)OCCCCOC(=O)C2CC(c3ccccc3)(c3ccccc3)OOC2(C)O)CC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C40H40O8/c1-29-34(27-39(46-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31)36(41)44-25-15-16-26-45-37(42)35-28-40(48-47-38(35,2)43,32-21-11-5-12-22-32)33-23-13-6-14-24-33/h3-14,17-24,35,43H,15-16,25-28H2,1-2H3
InChIKeyYBHHGFKXCDVSCH-UHFFFAOYSA-N
XLogP7.11
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxyethyl 5-methyl-2,2-diphenyl-3H-furan-4-carboxylate
CID 10496201
2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 102327928
2-hydroxyethyl 6,6-bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxylate
CID 10646125
5-methyl-N-[6-[(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)amino]hexyl]-2,2-diphenyl-3H-furan-4-carboxamide
CID 11578244
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
N-benzyl-5-methyl-2,2-diphenyl-3H-furan-4-carboxamide
CID 10642847
6-(4-chlorophenyl)-3-hydroxy-3-methyl-N,6-diphenyldioxane-4-carboxamide
CID 10455003
4-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxybutyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate
CID 68592654
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate
CID 10067601
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate?
The IUPAC name of 4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate (CID 10841935) is 4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate.
What is the SMILES notation for 4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate?
The canonical SMILES for 4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate is CC1=C(C(=O)OCCCCOC(=O)C2CC(c3ccccc3)(c3ccccc3)OOC2(C)O)CC(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of 4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate?
The InChIKey is YBHHGFKXCDVSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O8/c1-29-34(27-39(46-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31)36(41)44-25-15-16-26-45-37(42)35-28-40(48-47-38(35,2)43,32-21-11-5-12-22-32)33-23-13-6-14-24-33/h3-14,17-24,35,43H,15-16,25-28H2,1-2H3.
What are the key properties of 4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate?
4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate has a molecular weight of 648.75 g/mol, XLogP of 7.11, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate is sourced from PubChem (CID 10841935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).