(4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one

C29H58O3SiSn — CID 10746155

IUPAC(4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one
SMILESCCCC[Sn](/C=C/[C@@H](C)[C@H]1C[C@@H](CCO[Si](C)(C)C(C)(C)C)CC(=O)O1)(CCCC)CCCC
InChIInChI=1S/C17H31O3Si.3C4H9.Sn/c1-8-13(2)15-11-14(12-16(18)20-15)9-10-19-21(6,7)17(3,4)5;3*1-3-4-2;/h1,8,13-15H,9-12H2,2-7H3;3*1,3-4H2,2H3;/t13-,14-,15-;;;;/m1..../s1
InChIKeyNLCDXIZEJRIDAO-IORBWHJUSA-N
MW601.58 g/mol
LogP9.30
Rot. Bonds16

About (4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one

(4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one (PubChem CID 10746155) has the molecular formula C29H58O3SiSn and a molecular weight of 601.58 g/mol. Its IUPAC name is (4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one.

Molecular Properties

Compound Name(4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one
PubChem CID10746155
Molecular FormulaC29H58O3SiSn
Molecular Weight601.58 g/mol
Exact Mass602.32
IUPAC Name(4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one
SMILESCCCC[Sn](/C=C/[C@@H](C)[C@H]1C[C@@H](CCO[Si](C)(C)C(C)(C)C)CC(=O)O1)(CCCC)CCCC
InChIInChI=1S/C17H31O3Si.3C4H9.Sn/c1-8-13(2)15-11-14(12-16(18)20-15)9-10-19-21(6,7)17(3,4)5;3*1-3-4-2;/h1,8,13-15H,9-12H2,2-7H3;3*1,3-4H2,2H3;/t13-,14-,15-;;;;/m1..../s1
InChIKeyNLCDXIZEJRIDAO-IORBWHJUSA-N
XLogP9.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 11150688
(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one
CID 10914388
(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one
CID 10941869
ethyl (4S)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-enoate
CID 12170568
(4R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-(3-methylbut-3-enyl)oxan-2-one
CID 25186476
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
CID 56590301
(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 135009086
(4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 138981339
(R,E)-8-((2S,4S)-4-methyl-6-oxotetrahydro-2H-pyran-2-yl)-5-((triethylsilyl)oxy)oct-2-enal
CID 145865232
Ethyl 1-allyl-4-(tert-butyldimethylsilyloxy)cyclohexanecarboxylate
CID 58292019
Methyl trans-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-(2-propen-1-yl)cyclohexanecarboxylate
CID 70262609

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one?
The IUPAC name of (4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one (CID 10746155) is (4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one.
What is the SMILES notation for (4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one?
The canonical SMILES for (4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one is CCCC[Sn](/C=C/[C@@H](C)[C@H]1C[C@@H](CCO[Si](C)(C)C(C)(C)C)CC(=O)O1)(CCCC)CCCC.
What is the InChIKey of (4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one?
The InChIKey is NLCDXIZEJRIDAO-IORBWHJUSA-N. The full InChI is InChI=1S/C17H31O3Si.3C4H9.Sn/c1-8-13(2)15-11-14(12-16(18)20-15)9-10-19-21(6,7)17(3,4)5;3*1-3-4-2;/h1,8,13-15H,9-12H2,2-7H3;3*1,3-4H2,2H3;/t13-,14-,15-;;;;/m1..../s1.
What are the key properties of (4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one?
(4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one has a molecular weight of 601.58 g/mol, XLogP of 9.30, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one is sourced from PubChem (CID 10746155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).