(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one

C18H34O3Si — CID 10914388

IUPAC(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one
SMILESC=C[C@@H](C)[C@@H]1CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C18H34O3Si/c1-9-13(2)15-11-10-14(3)16(12-17(19)20-15)21-22(7,8)18(4,5)6/h9,13-16H,1,10-12H2,2-8H3/t13-,14+,15+,16-/m1/s1
InChIKeyMGNDUMWWRVXNFI-FXUDXRNXSA-N
MW326.55 g/mol
LogP4.93
Rot. Bonds4

About (4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one

(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one (PubChem CID 10914388) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one.

Molecular Properties

Compound Name(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one
PubChem CID10914388
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one
SMILESC=C[C@@H](C)[C@@H]1CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C18H34O3Si/c1-9-13(2)15-11-10-14(3)16(12-17(19)20-15)21-22(7,8)18(4,5)6/h9,13-16H,1,10-12H2,2-8H3/t13-,14+,15+,16-/m1/s1
InChIKeyMGNDUMWWRVXNFI-FXUDXRNXSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 11150688
Ethyl 2,6-dimethyl-2-prop-2-enyl-3-triethylsilyloxyhept-6-enoate
CID 10893618
(3R,4S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyldec-9-enoic acid
CID 10991561
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
CID 24767554
ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-2-tri(propan-2-yl)silyloxypent-4-enyl]oxolan-2-yl]acetate
CID 102150065
tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
CID 11398827
Diethyl 2-[7-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl]propanedioate
CID 53878703
(4R,9E,11S)-7-methoxy-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one
CID 71095201
(6S,7S,9E,12R)-6-(tert-Butyldimethylsilyloxy)-12-isopropyl-7-methyloxacyclododec-9-en-2-one
CID 89570972
(3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoic acid
CID 101881869
(6S,7S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one
CID 123463497

Frequently Asked Questions

What is the IUPAC name of (4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one?
The IUPAC name of (4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one (CID 10914388) is (4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one.
What is the SMILES notation for (4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one?
The canonical SMILES for (4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one is C=C[C@@H](C)[C@@H]1CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of (4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one?
The InChIKey is MGNDUMWWRVXNFI-FXUDXRNXSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-9-13(2)15-11-10-14(3)16(12-17(19)20-15)21-22(7,8)18(4,5)6/h9,13-16H,1,10-12H2,2-8H3/t13-,14+,15+,16-/m1/s1.
What are the key properties of (4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one?
(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one has a molecular weight of 326.55 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one is sourced from PubChem (CID 10914388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).