(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one

C21H32O5Si — CID 101429250

IUPAC(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one
SMILESC=C[C@H]1OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C21H32O5Si/c1-8-17-20(24-14-15-9-11-16(23-5)12-10-15)18(13-19(22)25-17)26-27(6,7)21(2,3)4/h8-12,17-18,20H,1,13-14H2,2-7H3/t17-,18-,20-/m1/s1
InChIKeyXGCNBDZECDWIIG-QWFCFKBJSA-N
MW392.57 g/mol
LogP4.47
Rot. Bonds7

About (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one

(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one (PubChem CID 101429250) has the molecular formula C21H32O5Si and a molecular weight of 392.57 g/mol. Its IUPAC name is (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one
PubChem CID101429250
Molecular FormulaC21H32O5Si
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Name(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one
SMILESC=C[C@H]1OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C21H32O5Si/c1-8-17-20(24-14-15-9-11-16(23-5)12-10-15)18(13-19(22)25-17)26-27(6,7)21(2,3)4/h8-12,17-18,20H,1,13-14H2,2-7H3/t17-,18-,20-/m1/s1
InChIKeyXGCNBDZECDWIIG-QWFCFKBJSA-N
XLogP4.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[(4-methoxyphenyl)methoxy]cyclobutan-1-ol
CID 11233859
(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one
CID 11738257
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methyl]-6-prop-2-enylpiperidin-2-one
CID 11234665
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
2-[(2S,3R,4R,4aS,6R,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 101048533
(2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one
CID 177428846
(1R,2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclobutan-1-ol
CID 25257173
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 101375186
(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-one
CID 15633274
4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
CID 135061600
[(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol
CID 25137433

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one?
The IUPAC name of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one (CID 101429250) is (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one.
What is the SMILES notation for (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one?
The canonical SMILES for (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one is C=C[C@H]1OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OCc1ccc(OC)cc1.
What is the InChIKey of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one?
The InChIKey is XGCNBDZECDWIIG-QWFCFKBJSA-N. The full InChI is InChI=1S/C21H32O5Si/c1-8-17-20(24-14-15-9-11-16(23-5)12-10-15)18(13-19(22)25-17)26-27(6,7)21(2,3)4/h8-12,17-18,20H,1,13-14H2,2-7H3/t17-,18-,20-/m1/s1.
What are the key properties of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one?
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one has a molecular weight of 392.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one is sourced from PubChem (CID 101429250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).