ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate

C21H38O5Si — CID 135014823

IUPACethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate
SMILESCCOC(=O)CC(=O)C[C@@H]1C=CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O1
InChIInChI=1S/C21H38O5Si/c1-8-24-21(23)13-18(22)12-19-10-9-11-20(26-19)14-25-27(15(2)3,16(4)5)17(6)7/h9-10,15-17,19-20H,8,11-14H2,1-7H3/t19-,20-/m0/s1
InChIKeyYRFAWWYGKVDTRO-PMACEKPBSA-N
MW398.62 g/mol
LogP4.80
Rot. Bonds11

About ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate

ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate (PubChem CID 135014823) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate
PubChem CID135014823
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Nameethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate
SMILESCCOC(=O)CC(=O)C[C@@H]1C=CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O1
InChIInChI=1S/C21H38O5Si/c1-8-24-21(23)13-18(22)12-19-10-9-11-20(26-19)14-25-27(15(2)3,16(4)5)17(6)7/h9-10,15-17,19-20H,8,11-14H2,1-7H3/t19-,20-/m0/s1
InChIKeyYRFAWWYGKVDTRO-PMACEKPBSA-N
XLogP4.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,5R,6E)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxynona-6,8-dienoate
CID 72948036
methyl (6E,8E)-3-oxo-5-trimethylsilyloxytetradeca-6,8-dienoate
CID 20330593
Methyl 3-oxo-5-trimethylsilyloxytetradeca-6,8-dienoate
CID 53967291
tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxodeca-6,8-dienoate
CID 11036003
tert-butyl (Z)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-oxodec-8-enoate
CID 11328198
tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate
CID 46855392
[(1R)-4-ethoxy-2,4-dioxo-1-[(2S,6S)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butyl] 2,2-dimethylpropanoate
CID 102190488
ethyl (3S,5R,6E,8E,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxy-5,11-dimethoxytrideca-6,8-dienoate
CID 102231343
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate
CID 177256876

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate?
The IUPAC name of ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate (CID 135014823) is ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate.
What is the SMILES notation for ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate?
The canonical SMILES for ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate is CCOC(=O)CC(=O)C[C@@H]1C=CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O1.
What is the InChIKey of ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate?
The InChIKey is YRFAWWYGKVDTRO-PMACEKPBSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-8-24-21(23)13-18(22)12-19-10-9-11-20(26-19)14-25-27(15(2)3,16(4)5)17(6)7/h9-10,15-17,19-20H,8,11-14H2,1-7H3/t19-,20-/m0/s1.
What are the key properties of ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate?
ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate has a molecular weight of 398.62 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate is sourced from PubChem (CID 135014823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).