benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate

C25H40O3Sn — CID 10874848

IUPACbenzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1=C(C(=O)OCc2ccccc2)CCCO1
InChIInChI=1S/C13H13O3.3C4H9.Sn/c14-13(12-7-4-8-15-10-12)16-9-11-5-2-1-3-6-11;3*1-3-4-2;/h1-3,5-6H,4,7-9H2;3*1,3-4H2,2H3;
InChIKeyAIYYSUXBCSGDGJ-UHFFFAOYSA-N
MW507.30 g/mol
LogP7.18
Rot. Bonds13

About benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate

benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 10874848) has the molecular formula C25H40O3Sn and a molecular weight of 507.30 g/mol. Its IUPAC name is benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID10874848
Molecular FormulaC25H40O3Sn
Molecular Weight507.30 g/mol
Exact Mass508.20
IUPAC Namebenzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1=C(C(=O)OCc2ccccc2)CCCO1
InChIInChI=1S/C13H13O3.3C4H9.Sn/c14-13(12-7-4-8-15-10-12)16-9-11-5-2-1-3-6-11;3*1-3-4-2;/h1-3,5-6H,4,7-9H2;3*1,3-4H2,2H3;
InChIKeyAIYYSUXBCSGDGJ-UHFFFAOYSA-N
XLogP7.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.30
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-phenylphenyl)methyl 6-phenyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 134119620
1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate
CID 16684136
ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
CID 165180301
(4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate
CID 155782720
benzyl acetate;dodecane
CID 138609592
benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate
CID 59772895
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
2-O-benzyl 1-O-butyl 3,4,5,6-tetradeuterio(1,2,3,4,5,6-13C6)cyclohexa-2,4,6-triene-1,2-dicarboxylate
CID 169434204
benzyl 2-butylhexanoate
CID 175287311
benzyl acetate;butyl acetate
CID 158391193
benzyl heptadecanoate
CID 522569
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923

Frequently Asked Questions

What is the IUPAC name of benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate (CID 10874848) is benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate is CCCC[Sn](CCCC)(CCCC)C1=C(C(=O)OCc2ccccc2)CCCO1.
What is the InChIKey of benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is AIYYSUXBCSGDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O3.3C4H9.Sn/c14-13(12-7-4-8-15-10-12)16-9-11-5-2-1-3-6-11;3*1-3-4-2;/h1-3,5-6H,4,7-9H2;3*1,3-4H2,2H3;.
What are the key properties of benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate?
benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 507.30 g/mol, XLogP of 7.18, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 10874848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).