(2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one

C53H88O7Si3 — CID 102089648

IUPAC(2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1C[C@H](C)C(=O)CC[C@]1(OC)CC=C[C@H](/C=C/CCCO[Si](C(C)C)(C(C)C)C(C)C)O1
InChIInChI=1S/C53H88O7Si3/c1-15-61(16-2,17-3)60-51-39-46(40-57-63(52(11,12)13,47-30-22-18-23-31-47)48-32-24-19-25-33-48)58-50(51)38-44(10)49(54)34-36-53(55-14)35-27-29-45(59-53)28-21-20-26-37-56-62(41(4)5,42(6)7)43(8)9/h18-19,21-25,27-33,41-46,50-51H,15-17,20,26,34-40H2,1-14H3/b28-21+/t44-,45-,46+,50-,51-,53-/m0/s1
InChIKeyQCJLAJMCZOCNLP-WXJXHEFWSA-N
MW921.54 g/mol
LogP12.70
Rot. Bonds26

About (2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one

(2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one (PubChem CID 102089648) has the molecular formula C53H88O7Si3 and a molecular weight of 921.54 g/mol. Its IUPAC name is (2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one.

Molecular Properties

Compound Name(2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one
PubChem CID102089648
Molecular FormulaC53H88O7Si3
Molecular Weight921.54 g/mol
Exact Mass920.58
IUPAC Name(2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1C[C@H](C)C(=O)CC[C@]1(OC)CC=C[C@H](/C=C/CCCO[Si](C(C)C)(C(C)C)C(C)C)O1
InChIInChI=1S/C53H88O7Si3/c1-15-61(16-2,17-3)60-51-39-46(40-57-63(52(11,12)13,47-30-22-18-23-31-47)48-32-24-19-25-33-48)58-50(51)38-44(10)49(54)34-36-53(55-14)35-27-29-45(59-53)28-21-20-26-37-56-62(41(4)5,42(6)7)43(8)9/h18-19,21-25,27-33,41-46,50-51H,15-17,20,26,34-40H2,1-14H3/b28-21+/t44-,45-,46+,50-,51-,53-/m0/s1
InChIKeyQCJLAJMCZOCNLP-WXJXHEFWSA-N
XLogP12.70
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.54
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-1-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-2-methylpentan-3-one
CID 101118185
(2R,10S)-1-[(2R,3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-11-[(4-methoxyphenyl)methoxy]-2-methyl-10-triethylsilyloxyundec-6-yne-3,8-dione
CID 11468714
methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate
CID 101235603
(2R,3S,4aR,6S,8S,8aR)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-3-ol
CID 10898064
2-[(1S,2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]acetaldehyde
CID 11193027
3-[(2R,3R,4R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl acetate
CID 11388218
3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal
CID 11271928
(2R,3R,4R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-prop-2-enyl-4-tri(propan-2-yl)silyloxyoxan-3-ol
CID 11180922
(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one
CID 102464729
(2R)-5-[(1S,3R,5R,6S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-tri(propan-2-yl)silyloxy-2,7-dioxabicyclo[4.1.0]heptan-1-yl]pentan-2-ol
CID 101393370
(2R)-6-[(1S,3R,5R,6S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-tri(propan-2-yl)silyloxy-2,7-dioxabicyclo[4.1.0]heptan-1-yl]hexan-2-ol
CID 134878824
(5S)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]pyrrolidin-2-one
CID 45103028

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one?
The IUPAC name of (2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one (CID 102089648) is (2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one.
What is the SMILES notation for (2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one?
The canonical SMILES for (2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one is CC[Si](CC)(CC)O[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1C[C@H](C)C(=O)CC[C@]1(OC)CC=C[C@H](/C=C/CCCO[Si](C(C)C)(C(C)C)C(C)C)O1.
What is the InChIKey of (2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one?
The InChIKey is QCJLAJMCZOCNLP-WXJXHEFWSA-N. The full InChI is InChI=1S/C53H88O7Si3/c1-15-61(16-2,17-3)60-51-39-46(40-57-63(52(11,12)13,47-30-22-18-23-31-47)48-32-24-19-25-33-48)58-50(51)38-44(10)49(54)34-36-53(55-14)35-27-29-45(59-53)28-21-20-26-37-56-62(41(4)5,42(6)7)43(8)9/h18-19,21-25,27-33,41-46,50-51H,15-17,20,26,34-40H2,1-14H3/b28-21+/t44-,45-,46+,50-,51-,53-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one?
(2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one has a molecular weight of 921.54 g/mol, XLogP of 12.70, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6R)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one is sourced from PubChem (CID 102089648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).