1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol

C71H86O12Si — CID 134832053

IUPAC1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol
SMILESCO[C@@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C(CC(O)[C@]2(CO[Si](C)(C)C(C)(C)C)OC(COCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C71H86O12Si/c1-70(2,3)84(5,6)81-52-71(63(72)42-60-64(76-45-55-32-18-9-19-33-55)61(50-74-43-53-28-14-7-15-29-53)82-69(73-4)65(60)77-46-56-34-20-10-21-35-56)68(80-49-59-40-26-13-27-41-59)67(79-48-58-38-24-12-25-39-58)66(78-47-57-36-22-11-23-37-57)62(83-71)51-75-44-54-30-16-8-17-31-54/h7-41,60-69,72H,42-52H2,1-6H3/t60?,61-,62?,63?,64+,65?,66-,67?,68?,69+,71-/m0/s1
InChIKeyNLUUTDHOZZBSKH-SHUKCEJOSA-N
MW1159.54 g/mol
LogP13.24
Rot. Bonds30

About 1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol

1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol (PubChem CID 134832053) has the molecular formula C71H86O12Si and a molecular weight of 1159.54 g/mol. Its IUPAC name is 1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol.

Molecular Properties

Compound Name1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol
PubChem CID134832053
Molecular FormulaC71H86O12Si
Molecular Weight1159.54 g/mol
Exact Mass1158.59
IUPAC Name1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol
SMILESCO[C@@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C(CC(O)[C@]2(CO[Si](C)(C)C(C)(C)C)OC(COCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C71H86O12Si/c1-70(2,3)84(5,6)81-52-71(63(72)42-60-64(76-45-55-32-18-9-19-33-55)61(50-74-43-53-28-14-7-15-29-53)82-69(73-4)65(60)77-46-56-34-20-10-21-35-56)68(80-49-59-40-26-13-27-41-59)67(79-48-58-38-24-12-25-39-58)66(78-47-57-36-22-11-23-37-57)62(83-71)51-75-44-54-30-16-8-17-31-54/h7-41,60-69,72H,42-52H2,1-6H3/t60?,61-,62?,63?,64+,65?,66-,67?,68?,69+,71-/m0/s1
InChIKeyNLUUTDHOZZBSKH-SHUKCEJOSA-N
XLogP13.24
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.54
LogP ≤ 513.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol with MolForge

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Related Compounds

Methyl 2,3,4-tri-O-benzyl-alpha-D-glucopyranoside
CID 11190476
2,3,4,6-Tetra-O-benzylhexopyranose
CID 563647
2,3,4,6-Tetrakis-O-(phenylmethyl)-alpha-D-glucopyranose
CID 11731256
Methyl 6-O-tritylhexopyranoside
CID 242528
2,3,4,6-Tetrakis-O-(phenylmethyl)-D-galactopyranose
CID 2734154
2,3,4,6-Tetra-O-benzyl-D-glucopyranose
CID 6409834
2,3,4,6-Tetrakis-O-(phenylmethyl)-D-glucopyranose
CID 10940502
((2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-6-methoxytetrahydro-2H-pyran-2-yl)methanol
CID 11419893
2,3,4,6-Tetra-O-benzyl-alpha-L-glucopyranose
CID 54149221
(2S,3S,4R,5R,6R)-2-(cyclohexylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 16043277
(2S,3S,4R,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 44414384
benzyl 2,3,4-tri-O-benzyl-D-glucopyranoside
CID 53903679

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol?
The IUPAC name of 1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol (CID 134832053) is 1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol.
What is the SMILES notation for 1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol?
The canonical SMILES for 1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol is CO[C@@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C(CC(O)[C@]2(CO[Si](C)(C)C(C)(C)C)OC(COCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol?
The InChIKey is NLUUTDHOZZBSKH-SHUKCEJOSA-N. The full InChI is InChI=1S/C71H86O12Si/c1-70(2,3)84(5,6)81-52-71(63(72)42-60-64(76-45-55-32-18-9-19-33-55)61(50-74-43-53-28-14-7-15-29-53)82-69(73-4)65(60)77-46-56-34-20-10-21-35-56)68(80-49-59-40-26-13-27-41-59)67(79-48-58-38-24-12-25-39-58)66(78-47-57-36-22-11-23-37-57)62(83-71)51-75-44-54-30-16-8-17-31-54/h7-41,60-69,72H,42-52H2,1-6H3/t60?,61-,62?,63?,64+,65?,66-,67?,68?,69+,71-/m0/s1.
What are the key properties of 1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol?
1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol has a molecular weight of 1159.54 g/mol, XLogP of 13.24, 30 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2R,5R,6S)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]ethanol is sourced from PubChem (CID 134832053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).