ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate

C20H38O8Si — CID 70965410

IUPACethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate
SMILESCCOC(=O)C[C@@H](C[C@H]1C[C@@H](OC(C)=O)C[C@@H](C[C@@H](O)CCO)O1)O[Si](C)(C)C
InChIInChI=1S/C20H38O8Si/c1-6-25-20(24)13-19(28-29(3,4)5)12-18-11-17(26-14(2)22)10-16(27-18)9-15(23)7-8-21/h15-19,21,23H,6-13H2,1-5H3/t15-,16+,17-,18+,19+/m0/s1
InChIKeyUNWGVSSLIVUMAF-ZWJWXYIHSA-N
MW434.60 g/mol
LogP2.16
Rot. Bonds12

About ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate

ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate (PubChem CID 70965410) has the molecular formula C20H38O8Si and a molecular weight of 434.60 g/mol. Its IUPAC name is ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate.

Molecular Properties

Compound Nameethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate
PubChem CID70965410
Molecular FormulaC20H38O8Si
Molecular Weight434.60 g/mol
Exact Mass434.23
IUPAC Nameethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate
SMILESCCOC(=O)C[C@@H](C[C@H]1C[C@@H](OC(C)=O)C[C@@H](C[C@@H](O)CCO)O1)O[Si](C)(C)C
InChIInChI=1S/C20H38O8Si/c1-6-25-20(24)13-19(28-29(3,4)5)12-18-11-17(26-14(2)22)10-16(27-18)9-15(23)7-8-21/h15-19,21,23H,6-13H2,1-5H3/t15-,16+,17-,18+,19+/m0/s1
InChIKeyUNWGVSSLIVUMAF-ZWJWXYIHSA-N
XLogP2.16
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate?
The IUPAC name of ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate (CID 70965410) is ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate.
What is the SMILES notation for ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate?
The canonical SMILES for ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate is CCOC(=O)C[C@@H](C[C@H]1C[C@@H](OC(C)=O)C[C@@H](C[C@@H](O)CCO)O1)O[Si](C)(C)C.
What is the InChIKey of ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate?
The InChIKey is UNWGVSSLIVUMAF-ZWJWXYIHSA-N. The full InChI is InChI=1S/C20H38O8Si/c1-6-25-20(24)13-19(28-29(3,4)5)12-18-11-17(26-14(2)22)10-16(27-18)9-15(23)7-8-21/h15-19,21,23H,6-13H2,1-5H3/t15-,16+,17-,18+,19+/m0/s1.
What are the key properties of ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate?
ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate has a molecular weight of 434.60 g/mol, XLogP of 2.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate is sourced from PubChem (CID 70965410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).