3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate

C21H40O5Si — CID 11258100

IUPAC3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=CC[C@H]1O[C@@H](CCCOC(=O)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C21H40O5Si/c1-10-12-15-17(22)18(26-27(8,9)21(5,6)7)16(25-15)13-11-14-24-19(23)20(2,3)4/h10,15-18,22H,1,11-14H2,2-9H3/t15-,16+,17-,18-/m1/s1
InChIKeyGWMQALDOYABHGP-XMTFNYHQSA-N
MW400.63 g/mol
LogP4.45
Rot. Bonds8

About 3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 11258100) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is 3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID11258100
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=CC[C@H]1O[C@@H](CCCOC(=O)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C21H40O5Si/c1-10-12-15-17(22)18(26-27(8,9)21(5,6)7)16(25-15)13-11-14-24-19(23)20(2,3)4/h10,15-18,22H,1,11-14H2,2-9H3/t15-,16+,17-,18-/m1/s1
InChIKeyGWMQALDOYABHGP-XMTFNYHQSA-N
XLogP4.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-hydroxy-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate
CID 101747690
1-[(4S,5S)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 134841869
1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 134841998
[(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol
CID 138963627
3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 178184688
(1S)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]dec-9-en-1-ol
CID 10670138
3-[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 11049545
[(1R)-1-[(2R,4S,5S)-4-hydroxy-5-pentyloxolan-2-yl]dec-9-enyl] acetate
CID 21597701
[(2S,3S,4R,5R)-3-hydroxy-4-methoxy-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 59916248
[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane
CID 157206827
(1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]dec-9-en-1-ol
CID 10741127
[(2R)-3-[(2S,3R,5R)-2-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-3-enyl]-5-methoxyoxolan-3-yl]-2-methylpropyl] 2,2-dimethylpropanoate
CID 11091761

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 11258100) is 3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate is C=CC[C@H]1O[C@@H](CCCOC(=O)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O.
What is the InChIKey of 3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is GWMQALDOYABHGP-XMTFNYHQSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-10-12-15-17(22)18(26-27(8,9)21(5,6)7)16(25-15)13-11-14-24-19(23)20(2,3)4/h10,15-18,22H,1,11-14H2,2-9H3/t15-,16+,17-,18-/m1/s1.
What are the key properties of 3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 400.63 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11258100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).