[(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate

C20H36O5Si — CID 53483798

IUPAC[(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCC/C=C/[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)C(O)O1
InChIInChI=1S/C20H36O5Si/c1-15(23-16(2)21)11-9-8-10-12-17-13-14-18(19(22)24-17)25-26(6,7)20(3,4)5/h10,12-15,17-19,22H,8-9,11H2,1-7H3/b12-10+/t15-,17-,18-,19?/m0/s1
InChIKeyALWKOAIYNKABEW-CZAXFJLLSA-N
MW384.59 g/mol
LogP4.33
Rot. Bonds8

About [(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate

[(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate (PubChem CID 53483798) has the molecular formula C20H36O5Si and a molecular weight of 384.59 g/mol. Its IUPAC name is [(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate
PubChem CID53483798
Molecular FormulaC20H36O5Si
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Name[(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCC/C=C/[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)C(O)O1
InChIInChI=1S/C20H36O5Si/c1-15(23-16(2)21)11-9-8-10-12-17-13-14-18(19(22)24-17)25-26(6,7)20(3,4)5/h10,12-15,17-19,22H,8-9,11H2,1-7H3/b12-10+/t15-,17-,18-,19?/m0/s1
InChIKeyALWKOAIYNKABEW-CZAXFJLLSA-N
XLogP4.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.33
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

[(2S,3E,5S,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-(2-trimethylsilylethoxymethoxy)trideca-3,6-dienyl] 2,2-dimethylpropanoate
CID 11455904
[(2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1E,4S,5S,6S,7Z,9Z,11E)-4-(2-ethoxyethoxy)-6-hydroxy-5-methylheptadeca-1,7,9,11-tetraenyl]-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
CID 101497624
ethyl (2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynona-2,8-dienoate
CID 135015588
1-[Tert-butyl(dimethyl)silyl]oxy-1-(3,7-dimethylocta-2,6-dienoxy)pentan-2-ol
CID 173330565
ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 174031479
[(2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3,6-dihydro-2H-pyran-6-yl] 2,2-dimethylpropanoate
CID 10545420
[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3,6-dihydro-2H-pyran-6-yl] 2,2-dimethylpropanoate
CID 10688840
[(2R,3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3,6-dihydro-2H-pyran-6-yl] 2,2-dimethylpropanoate
CID 10712499
butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate
CID 10719390
(2S,3S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-(methoxymethoxy)-2,3-dihydropyran-6-one
CID 10947566
methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate
CID 11048683
(2S,3S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methoxy-3,6-dihydro-2H-pyran-3-ol
CID 11120199

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate?
The IUPAC name of [(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate (CID 53483798) is [(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate.
What is the SMILES notation for [(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate?
The canonical SMILES for [(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate is CC(=O)O[C@@H](C)CCC/C=C/[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)C(O)O1.
What is the InChIKey of [(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate?
The InChIKey is ALWKOAIYNKABEW-CZAXFJLLSA-N. The full InChI is InChI=1S/C20H36O5Si/c1-15(23-16(2)21)11-9-8-10-12-17-13-14-18(19(22)24-17)25-26(6,7)20(3,4)5/h10,12-15,17-19,22H,8-9,11H2,1-7H3/b12-10+/t15-,17-,18-,19?/m0/s1.
What are the key properties of [(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate?
[(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate has a molecular weight of 384.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-7-[(3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,6-dihydro-2H-pyran-6-yl]hept-6-en-2-yl] acetate is sourced from PubChem (CID 53483798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).