methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate

C23H44O4Si — CID 11475450

IUPACmethyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)OC)CC[C@@H]1C
InChIInChI=1S/C23H44O4Si/c1-12-15(2)21(27-28(10,11)23(6,7)8)18(5)20-16(3)13-14-19(26-20)17(4)22(24)25-9/h12,15-21H,1,13-14H2,2-11H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKeyWTHKORRMYBTKQT-UJPCIWJBSA-N
MW412.69 g/mol
LogP5.83
Rot. Bonds8

About methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate

methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate (PubChem CID 11475450) has the molecular formula C23H44O4Si and a molecular weight of 412.69 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate
PubChem CID11475450
Molecular FormulaC23H44O4Si
Molecular Weight412.69 g/mol
Exact Mass412.30
IUPAC Namemethyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)OC)CC[C@@H]1C
InChIInChI=1S/C23H44O4Si/c1-12-15(2)21(27-28(10,11)23(6,7)8)18(5)20-16(3)13-14-19(26-20)17(4)22(24)25-9/h12,15-21H,1,13-14H2,2-11H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKeyWTHKORRMYBTKQT-UJPCIWJBSA-N
XLogP5.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.69
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate 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,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one
CID 10914388
(3R,4S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyldec-9-enoic acid
CID 10991561
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
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
CID 24767554
(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
[(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
Dipropan-2-yl 2-(2-prop-2-enylhexyl)propanedioate
CID 101524348
methyl (Z)-10-[tert-butyl(dimethyl)silyl]oxy-3-oxo-6-propan-2-yldec-7-enoate
CID 134833524
[(4R,6R,9R)-6-acetyl-9-methyl-8-oxo-10-tri(propan-2-yl)silyloxydec-1-en-4-yl] 2,2-dimethylpropanoate
CID 134848352

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate (CID 11475450) is methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate is C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)OC)CC[C@@H]1C.
What is the InChIKey of methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate?
The InChIKey is WTHKORRMYBTKQT-UJPCIWJBSA-N. The full InChI is InChI=1S/C23H44O4Si/c1-12-15(2)21(27-28(10,11)23(6,7)8)18(5)20-16(3)13-14-19(26-20)17(4)22(24)25-9/h12,15-21H,1,13-14H2,2-11H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate?
methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate has a molecular weight of 412.69 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate is sourced from PubChem (CID 11475450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).