2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate

C27H28O6 — CID 102327928

IUPAC2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
SMILESCC1(O)OOC(c2ccccc2)(c2ccccc2)CC1C(=O)OCCOCc1ccccc1
InChIInChI=1S/C27H28O6/c1-26(29)24(25(28)31-18-17-30-20-21-11-5-2-6-12-21)19-27(33-32-26,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24,29H,17-20H2,1H3
InChIKeyGRVHHBBNRMGFCK-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.37
Rot. Bonds8

About 2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate

2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate (PubChem CID 102327928) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate.

Molecular Properties

Compound Name2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
PubChem CID102327928
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
SMILESCC1(O)OOC(c2ccccc2)(c2ccccc2)CC1C(=O)OCCOCc1ccccc1
InChIInChI=1S/C27H28O6/c1-26(29)24(25(28)31-18-17-30-20-21-11-5-2-6-12-21)19-27(33-32-26,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24,29H,17-20H2,1H3
InChIKeyGRVHHBBNRMGFCK-UHFFFAOYSA-N
XLogP4.37
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate 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-(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)oxybutyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 10841935
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
benzyl (1R)-2,2-diphenylcyclopropane-1-carboxylate
CID 177499812
2-phenylmethoxyethyl N-cyclopropylcarbamate
CID 141440519
ethane;2-phenylmethoxyethanamine
CID 142016503
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate
CID 91455636
aminomethyl 2-phenylmethoxyethyl carbonate
CID 134483943
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
2-phenylmethoxyethyl sulfanylmethyl carbonate
CID 139402472
2-phenylmethoxyethyl N-(2-aminoethyl)carbamate
CID 129321267
cis-(1S,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 90322673

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate?
The IUPAC name of 2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate (CID 102327928) is 2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate.
What is the SMILES notation for 2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate?
The canonical SMILES for 2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate is CC1(O)OOC(c2ccccc2)(c2ccccc2)CC1C(=O)OCCOCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate?
The InChIKey is GRVHHBBNRMGFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-26(29)24(25(28)31-18-17-30-20-21-11-5-2-6-12-21)19-27(33-32-26,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24,29H,17-20H2,1H3.
What are the key properties of 2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate?
2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate is sourced from PubChem (CID 102327928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).