2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde

C31H56O7Si2 — CID 59916225

IUPAC2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde
SMILESCOc1ccc(COC[C@@H]2[C@@H](OC)[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]2CC=O)cc1
InChIInChI=1S/C31H56O7Si2/c1-30(2,3)39(9,10)36-21-25(38-40(11,12)31(4,5)6)19-28-29(34-8)26(27(37-28)17-18-32)22-35-20-23-13-15-24(33-7)16-14-23/h13-16,18,25-29H,17,19-22H2,1-12H3/t25-,26-,27-,28+,29+/m0/s1
InChIKeyPMNXFNDEKYOKMF-OTJWULCMSA-N
MW596.95 g/mol
LogP7.00
Rot. Bonds15

About 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde

2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde (PubChem CID 59916225) has the molecular formula C31H56O7Si2 and a molecular weight of 596.95 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde
PubChem CID59916225
Molecular FormulaC31H56O7Si2
Molecular Weight596.95 g/mol
Exact Mass596.36
IUPAC Name2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde
SMILESCOc1ccc(COC[C@@H]2[C@@H](OC)[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]2CC=O)cc1
InChIInChI=1S/C31H56O7Si2/c1-30(2,3)39(9,10)36-21-25(38-40(11,12)31(4,5)6)19-28-29(34-8)26(27(37-28)17-18-32)22-35-20-23-13-15-24(33-7)16-14-23/h13-16,18,25-29H,17,19-22H2,1-12H3/t25-,26-,27-,28+,29+/m0/s1
InChIKeyPMNXFNDEKYOKMF-OTJWULCMSA-N
XLogP7.00
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.95
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde (CID 59916225) is 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde is COc1ccc(COC[C@@H]2[C@@H](OC)[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]2CC=O)cc1.
What is the InChIKey of 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde?
The InChIKey is PMNXFNDEKYOKMF-OTJWULCMSA-N. The full InChI is InChI=1S/C31H56O7Si2/c1-30(2,3)39(9,10)36-21-25(38-40(11,12)31(4,5)6)19-28-29(34-8)26(27(37-28)17-18-32)22-35-20-23-13-15-24(33-7)16-14-23/h13-16,18,25-29H,17,19-22H2,1-12H3/t25-,26-,27-,28+,29+/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde?
2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde has a molecular weight of 596.95 g/mol, XLogP of 7.00, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde is sourced from PubChem (CID 59916225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).