1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one

C27H46O5Si — CID 11751953

IUPAC1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one
SMILESCOc1ccc(COCC[C@H]2C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CC(C)=O)O2)cc1
InChIInChI=1S/C27H46O5Si/c1-19(2)33(20(3)4,21(5)6)32-27-16-25(31-26(17-27)15-22(7)28)13-14-30-18-23-9-11-24(29-8)12-10-23/h9-12,19-21,25-27H,13-18H2,1-8H3/t25-,26+,27+/m0/s1
InChIKeyYJNGWCYIBPABPL-OYUWMTPXSA-N
MW478.75 g/mol
LogP6.69
Rot. Bonds13

About 1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one

1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one (PubChem CID 11751953) has the molecular formula C27H46O5Si and a molecular weight of 478.75 g/mol. Its IUPAC name is 1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one
PubChem CID11751953
Molecular FormulaC27H46O5Si
Molecular Weight478.75 g/mol
Exact Mass478.31
IUPAC Name1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one
SMILESCOc1ccc(COCC[C@H]2C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CC(C)=O)O2)cc1
InChIInChI=1S/C27H46O5Si/c1-19(2)33(20(3)4,21(5)6)32-27-16-25(31-26(17-27)15-22(7)28)13-14-30-18-23-9-11-24(29-8)12-10-23/h9-12,19-21,25-27H,13-18H2,1-8H3/t25-,26+,27+/m0/s1
InChIKeyYJNGWCYIBPABPL-OYUWMTPXSA-N
XLogP6.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.75
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one (CID 11751953) is 1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one is COc1ccc(COCC[C@H]2C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CC(C)=O)O2)cc1.
What is the InChIKey of 1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one?
The InChIKey is YJNGWCYIBPABPL-OYUWMTPXSA-N. The full InChI is InChI=1S/C27H46O5Si/c1-19(2)33(20(3)4,21(5)6)32-27-16-25(31-26(17-27)15-22(7)28)13-14-30-18-23-9-11-24(29-8)12-10-23/h9-12,19-21,25-27H,13-18H2,1-8H3/t25-,26+,27+/m0/s1.
What are the key properties of 1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one?
1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one has a molecular weight of 478.75 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 11751953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).