1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate

C25H32O5 — CID 18600338

IUPAC1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate
SMILESCCC[C@H]1OC[C@@H](OCc2cc(C)ccc2C)C(C(C)OC(=O)c2ccccc2)O1
InChIInChI=1S/C25H32O5/c1-5-9-23-28-16-22(27-15-21-14-17(2)12-13-18(21)3)24(30-23)19(4)29-25(26)20-10-7-6-8-11-20/h6-8,10-14,19,22-24H,5,9,15-16H2,1-4H3/t19?,22-,23+,24?/m1/s1
InChIKeyHOESJVCZRFJSPW-YIEWOHDRSA-N
MW412.53 g/mol
LogP4.98
Rot. Bonds8

About 1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate

1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate (PubChem CID 18600338) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate.

Molecular Properties

Compound Name1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate
PubChem CID18600338
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate
SMILESCCC[C@H]1OC[C@@H](OCc2cc(C)ccc2C)C(C(C)OC(=O)c2ccccc2)O1
InChIInChI=1S/C25H32O5/c1-5-9-23-28-16-22(27-15-21-14-17(2)12-13-18(21)3)24(30-23)19(4)29-25(26)20-10-7-6-8-11-20/h6-8,10-14,19,22-24H,5,9,15-16H2,1-4H3/t19?,22-,23+,24?/m1/s1
InChIKeyHOESJVCZRFJSPW-YIEWOHDRSA-N
XLogP4.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate with MolForge

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Related Compounds

SR 11237
CID 127019
(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
CID 298316
1,2-Benzenedicarboxylic acid, 1-cyclohexyl 2-isooctyl ester
CID 172810
beta-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 81455
4-[2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-[1,3]dioxan-2-yl]-benzoic acid
CID 9952534
1-O-methyl 6-O,7-O-dipropan-2-yl (1S,4aS)-1,4a-dimethyl-2,3,4,10a-tetrahydrophenanthrene-1,6,7-tricarboxylate
CID 44362123
Propyl 4-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate
CID 73352201
Propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate
CID 73356724
(5-Acetoxy-3,4-dibenzoyloxy-tetrahydrofuran-2-yl)methyl benzoate
CID 229578
4'-Methyl-biphenyl-3-carboxylic acid ethyl ester
CID 10728754
(2R,3R,4S,5R)-2-Methoxytetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 14094513
1-O-Acetyl-2,3,5-tri-O-benzoyl-D-ribofuranose
CID 10929242

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate?
The IUPAC name of 1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate (CID 18600338) is 1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate.
What is the SMILES notation for 1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate?
The canonical SMILES for 1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate is CCC[C@H]1OC[C@@H](OCc2cc(C)ccc2C)C(C(C)OC(=O)c2ccccc2)O1.
What is the InChIKey of 1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate?
The InChIKey is HOESJVCZRFJSPW-YIEWOHDRSA-N. The full InChI is InChI=1S/C25H32O5/c1-5-9-23-28-16-22(27-15-21-14-17(2)12-13-18(21)3)24(30-23)19(4)29-25(26)20-10-7-6-8-11-20/h6-8,10-14,19,22-24H,5,9,15-16H2,1-4H3/t19?,22-,23+,24?/m1/s1.
What are the key properties of 1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate?
1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate has a molecular weight of 412.53 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5R)-5-[(2,5-dimethylphenyl)methoxy]-2-propyl-1,3-dioxan-4-yl]ethyl benzoate is sourced from PubChem (CID 18600338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).