(3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one

C21H40O2Si — CID 11152385

IUPAC(3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one
SMILESC=CC[C@H]1C(=O)O[C@H](C(C)C)[C@@H]([Si](C)(C)C(C)(C)C)[C@@H]1CCCC
InChIInChI=1S/C21H40O2Si/c1-10-12-14-16-17(13-11-2)20(22)23-18(15(3)4)19(16)24(8,9)21(5,6)7/h11,15-19H,2,10,12-14H2,1,3-9H3/t16-,17-,18-,19+/m1/s1
InChIKeyFWSRFMZLTBLWCS-MKXGPGLRSA-N
MW352.64 g/mol
LogP6.45
Rot. Bonds7

About (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one

(3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one (PubChem CID 11152385) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one.

Molecular Properties

Compound Name(3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one
PubChem CID11152385
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name(3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one
SMILESC=CC[C@H]1C(=O)O[C@H](C(C)C)[C@@H]([Si](C)(C)C(C)(C)C)[C@@H]1CCCC
InChIInChI=1S/C21H40O2Si/c1-10-12-14-16-17(13-11-2)20(22)23-18(15(3)4)19(16)24(8,9)21(5,6)7/h11,15-19H,2,10,12-14H2,1,3-9H3/t16-,17-,18-,19+/m1/s1
InChIKeyFWSRFMZLTBLWCS-MKXGPGLRSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 11150688
1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
CID 11624849
2-[(2R,3S,6R)-3-methyl-6-(1-trimethylsilylprop-2-enyl)oxan-2-yl]ethyl 2,2-dimethylpropanoate
CID 14636389
(4R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-(3-methylbut-3-enyl)oxan-2-one
CID 25186476
(4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 138981339
(3R,5R)-6-(but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-one
CID 154731534
6-Pentyl-3-prop-2-enyloxan-2-one
CID 23093365
(3R,4S,5R)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,5,7-trimethyldeca-3,8-dienyl]-3,4,5-trimethyloxan-2-one
CID 57788666
3-But-3-enyl-6-[2-(4-octylcyclohexyl)ethyl]oxan-2-one
CID 57938088
6-But-3-enyl-3-(4-ethylcyclohexyl)oxan-2-one
CID 57938114
6-[2-[4-(4-Ethenylcyclohexyl)cyclohexyl]ethyl]-3-methyloxan-2-one
CID 57938142
6-[2-(4-But-3-enylcyclohexyl)ethyl]-3-ethyloxan-2-one
CID 57938168

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one?
The IUPAC name of (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one (CID 11152385) is (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one.
What is the SMILES notation for (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one?
The canonical SMILES for (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one is C=CC[C@H]1C(=O)O[C@H](C(C)C)[C@@H]([Si](C)(C)C(C)(C)C)[C@@H]1CCCC.
What is the InChIKey of (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one?
The InChIKey is FWSRFMZLTBLWCS-MKXGPGLRSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-10-12-14-16-17(13-11-2)20(22)23-18(15(3)4)19(16)24(8,9)21(5,6)7/h11,15-19H,2,10,12-14H2,1,3-9H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one?
(3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one has a molecular weight of 352.64 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-6-propan-2-yl-3-prop-2-enyloxan-2-one is sourced from PubChem (CID 11152385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).