[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate

C22H38O6Si — CID 56590301

IUPAC[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
SMILESC=CCC(=O)C(C)(C)[C@H](C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1)OC(C)=O
InChIInChI=1S/C22H38O6Si/c1-10-11-18(24)22(6,7)19(26-15(2)23)13-16-12-17(14-20(25)27-16)28-29(8,9)21(3,4)5/h10,16-17,19H,1,11-14H2,2-9H3/t16-,17-,19+/m1/s1
InChIKeyJGBPWXUVZPDNER-LMMKCTJWSA-N
MW426.63 g/mol
LogP4.58
Rot. Bonds9

About [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate

[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate (PubChem CID 56590301) has the molecular formula C22H38O6Si and a molecular weight of 426.63 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
PubChem CID56590301
Molecular FormulaC22H38O6Si
Molecular Weight426.63 g/mol
Exact Mass426.24
IUPAC Name[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
SMILESC=CCC(=O)C(C)(C)[C@H](C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1)OC(C)=O
InChIInChI=1S/C22H38O6Si/c1-10-11-18(24)22(6,7)19(26-15(2)23)13-16-12-17(14-20(25)27-16)28-29(8,9)21(3,4)5/h10,16-17,19H,1,11-14H2,2-9H3/t16-,17-,19+/m1/s1
InChIKeyJGBPWXUVZPDNER-LMMKCTJWSA-N
XLogP4.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate with MolForge

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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
(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
(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
1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
CID 11624849
(4R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-(3-methylbut-3-enyl)oxan-2-one
CID 25186476
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
[(4R,6R,9R)-6-acetyl-9-methyl-8-oxo-10-tri(propan-2-yl)silyloxydec-1-en-4-yl] 2,2-dimethylpropanoate
CID 134848352
(4S,6S)-4-hydroxy-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 134918877
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal
CID 134941847
methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate
CID 134970323
tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate
CID 135013812

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate?
The IUPAC name of [(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) is [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate?
The canonical SMILES for [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate is C=CCC(=O)C(C)(C)[C@H](C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1)OC(C)=O.
What is the InChIKey of [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate?
The InChIKey is JGBPWXUVZPDNER-LMMKCTJWSA-N. The full InChI is InChI=1S/C22H38O6Si/c1-10-11-18(24)22(6,7)19(26-15(2)23)13-16-12-17(14-20(25)27-16)28-29(8,9)21(3,4)5/h10,16-17,19H,1,11-14H2,2-9H3/t16-,17-,19+/m1/s1.
What are the key properties of [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate?
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate has a molecular weight of 426.63 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate is sourced from PubChem (CID 56590301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).