(2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

C93H102O16Si — CID 59583834

IUPAC(2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
SMILESC=CCO[C@@H]1C(O[C@@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2O)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O[C@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1O
InChIInChI=1S/C93H102O16Si/c1-5-56-97-88-89(108-91-79(94)83(100-60-70-42-22-9-23-43-70)81(98-58-68-38-18-7-19-39-68)77(106-91)65-96-57-67-36-16-6-17-37-67)86(103-63-73-48-28-12-29-49-73)85(102-62-72-46-26-11-27-47-72)87(104-64-74-50-30-13-31-51-74)90(88)109-92-80(95)84(101-61-71-44-24-10-25-45-71)82(99-59-69-40-20-8-21-41-69)78(107-92)66-105-110(93(2,3)4,75-52-32-14-33-53-75)76-54-34-15-35-55-76/h5-55,77-92,94-95H,1,56-66H2,2-4H3/t77?,78?,79?,80-,81+,82-,83-,84?,85+,86?,87+,88-,89?,90?,91+,92-/m1/s1
InChIKeyTXGMDULLCOZPRD-MXQRMWPUSA-N
MW1503.91 g/mol
LogP14.40
Rot. Bonds37

About (2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

(2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 59583834) has the molecular formula C93H102O16Si and a molecular weight of 1503.91 g/mol. Its IUPAC name is (2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
PubChem CID59583834
Molecular FormulaC93H102O16Si
Molecular Weight1503.91 g/mol
Exact Mass1502.69
IUPAC Name(2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
SMILESC=CCO[C@@H]1C(O[C@@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2O)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O[C@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1O
InChIInChI=1S/C93H102O16Si/c1-5-56-97-88-89(108-91-79(94)83(100-60-70-42-22-9-23-43-70)81(98-58-68-38-18-7-19-39-68)77(106-91)65-96-57-67-36-16-6-17-37-67)86(103-63-73-48-28-12-29-49-73)85(102-62-72-46-26-11-27-47-72)87(104-64-74-50-30-13-31-51-74)90(88)109-92-80(95)84(101-61-71-44-24-10-25-45-71)82(99-59-69-40-20-8-21-41-69)78(107-92)66-105-110(93(2,3)4,75-52-32-14-33-53-75)76-54-34-15-35-55-76/h5-55,77-92,94-95H,1,56-66H2,2-4H3/t77?,78?,79?,80-,81+,82-,83-,84?,85+,86?,87+,88-,89?,90?,91+,92-/m1/s1
InChIKeyTXGMDULLCOZPRD-MXQRMWPUSA-N
XLogP14.40
TPSA169.68 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.91
LogP ≤ 514.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol with MolForge

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Related Compounds

(2S,4R,5R)-2-[(3R,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 89005943
(2S,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11263097
(2S,3R,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11513699
(5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-ol
CID 134865887
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102092374
(2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11251211
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 11804008
(2S,3R,4S,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-prop-2-enoxyoxan-4-ol
CID 100923922
(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 171122175
(2R,3S,4S,5R,6R)-2-[(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11217034
(2S,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxane-2,3,4-triol
CID 171125092

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (CID 59583834) is (2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is C=CCO[C@@H]1C(O[C@@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2O)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O[C@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1O.
What is the InChIKey of (2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is TXGMDULLCOZPRD-MXQRMWPUSA-N. The full InChI is InChI=1S/C93H102O16Si/c1-5-56-97-88-89(108-91-79(94)83(100-60-70-42-22-9-23-43-70)81(98-58-68-38-18-7-19-39-68)77(106-91)65-96-57-67-36-16-6-17-37-67)86(103-63-73-48-28-12-29-49-73)85(102-62-72-46-26-11-27-47-72)87(104-64-74-50-30-13-31-51-74)90(88)109-92-80(95)84(101-61-71-44-24-10-25-45-71)82(99-59-69-40-20-8-21-41-69)78(107-92)66-105-110(93(2,3)4,75-52-32-14-33-53-75)76-54-34-15-35-55-76/h5-55,77-92,94-95H,1,56-66H2,2-4H3/t77?,78?,79?,80-,81+,82-,83-,84?,85+,86?,87+,88-,89?,90?,91+,92-/m1/s1.
What are the key properties of (2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
(2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 1503.91 g/mol, XLogP of 14.40, 37 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 59583834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).