3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate

C30H39IO7Si — CID 162117324

IUPAC3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate
SMILESCCOC(=O)c1ccc(C2=CCCCO2)cc1.CCOC(=O)c1ccc(I)cc1.C[Si](C)(O)C1=CCCCO1
InChIInChI=1S/C14H16O3.C9H9IO2.C7H14O2Si/c1-2-16-14(15)12-8-6-11(7-9-12)13-5-3-4-10-17-13;1-2-12-9(11)7-3-5-8(10)6-4-7;1-10(2,8)7-5-3-4-6-9-7/h5-9H,2-4,10H2,1H3;3-6H,2H2,1H3;5,8H,3-4,6H2,1-2H3
InChIKeyZGYCCMBYQGBLLS-UHFFFAOYSA-N
MW666.63 g/mol
LogP6.90
Rot. Bonds6

About 3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate

3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate (PubChem CID 162117324) has the molecular formula C30H39IO7Si and a molecular weight of 666.63 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate
PubChem CID162117324
Molecular FormulaC30H39IO7Si
Molecular Weight666.63 g/mol
Exact Mass666.15
IUPAC Name3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate
SMILESCCOC(=O)c1ccc(C2=CCCCO2)cc1.CCOC(=O)c1ccc(I)cc1.C[Si](C)(O)C1=CCCCO1
InChIInChI=1S/C14H16O3.C9H9IO2.C7H14O2Si/c1-2-16-14(15)12-8-6-11(7-9-12)13-5-3-4-10-17-13;1-2-12-9(11)7-3-5-8(10)6-4-7;1-10(2,8)7-5-3-4-6-9-7/h5-9H,2-4,10H2,1H3;3-6H,2H2,1H3;5,8H,3-4,6H2,1-2H3
InChIKeyZGYCCMBYQGBLLS-UHFFFAOYSA-N
XLogP6.90
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate
CID 24938421
ethyl (2R)-2-[3,4-dihydro-2H-pyran-6-yl(dimethyl)silyl]propanoate
CID 134969002
ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate
CID 126752162
ethyl 4-[2-(2,3-dihydrofuran-5-yl)ethyl]benzoate
CID 71086384
ethyl 4-(4-trimethylsilylphenyl)benzoate
CID 162408252
ethyl 4-(3-formyl-2-pyridinyl)benzoate
CID 57360940
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
ethyl 4-[(4-iodobenzoyl)amino]benzoate
CID 1372273
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
2-trimethylsilylethyl 4-iodobenzoate
CID 11290981

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate?
The IUPAC name of 3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate (CID 162117324) is 3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate.
What is the SMILES notation for 3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate?
The canonical SMILES for 3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate is CCOC(=O)c1ccc(C2=CCCCO2)cc1.CCOC(=O)c1ccc(I)cc1.C[Si](C)(O)C1=CCCCO1.
What is the InChIKey of 3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate?
The InChIKey is ZGYCCMBYQGBLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3.C9H9IO2.C7H14O2Si/c1-2-16-14(15)12-8-6-11(7-9-12)13-5-3-4-10-17-13;1-2-12-9(11)7-3-5-8(10)6-4-7;1-10(2,8)7-5-3-4-6-9-7/h5-9H,2-4,10H2,1H3;3-6H,2H2,1H3;5,8H,3-4,6H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate?
3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate has a molecular weight of 666.63 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate is sourced from PubChem (CID 162117324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).