4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate

C27H32O6 — CID 155222140

IUPAC4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate
SMILESCOCC(=O)OCC1=C(C)CC(CCCCOC(=O)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C27H32O6/c1-20-17-23(15-9-10-16-31-27(29)22-13-7-4-8-14-22)33-26(21-11-5-3-6-12-21)24(20)18-32-25(28)19-30-2/h3-8,11-14,23,26H,9-10,15-19H2,1-2H3/t23?,26-/m0/s1
InChIKeyLLGULOHXIIRYPY-NASUQTAISA-N
MW452.55 g/mol
LogP5.05
Rot. Bonds11

About 4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate

4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate (PubChem CID 155222140) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate.

Molecular Properties

Compound Name4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate
PubChem CID155222140
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate
SMILESCOCC(=O)OCC1=C(C)CC(CCCCOC(=O)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C27H32O6/c1-20-17-23(15-9-10-16-31-27(29)22-13-7-4-8-14-22)33-26(21-11-5-3-6-12-21)24(20)18-32-25(28)19-30-2/h3-8,11-14,23,26H,9-10,15-19H2,1-2H3/t23?,26-/m0/s1
InChIKeyLLGULOHXIIRYPY-NASUQTAISA-N
XLogP5.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate 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

3-(4-methylideneoxetan-2-yl)propyl benzoate
CID 102089336
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate
CID 122678231
4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate
CID 10339995
pentyl benzoate;2-propyloxirane
CID 174770371
azane;2-methoxyethyl benzoate
CID 174560204
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
(111C)butyl benzoate
CID 11994383
5-(1,3-dithian-2-yl)pentyl benzoate
CID 122401545
2-(3-tetradecyloxiran-2-yl)ethyl benzoate
CID 101321661
butyl benzoate;hexyl benzoate
CID 22163024

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate?
The IUPAC name of 4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate (CID 155222140) is 4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate.
What is the SMILES notation for 4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate?
The canonical SMILES for 4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate is COCC(=O)OCC1=C(C)CC(CCCCOC(=O)c2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of 4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate?
The InChIKey is LLGULOHXIIRYPY-NASUQTAISA-N. The full InChI is InChI=1S/C27H32O6/c1-20-17-23(15-9-10-16-31-27(29)22-13-7-4-8-14-22)33-26(21-11-5-3-6-12-21)24(20)18-32-25(28)19-30-2/h3-8,11-14,23,26H,9-10,15-19H2,1-2H3/t23?,26-/m0/s1.
What are the key properties of 4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate?
4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate has a molecular weight of 452.55 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-6-phenyl-3,6-dihydro-2H-pyran-2-yl]butyl benzoate is sourced from PubChem (CID 155222140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).