[(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate

C65H70O12 — CID 10102576

IUPAC[(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate
SMILESCOc1ccc(CO[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]2CO2)cc1
InChIInChI=1S/C65H70O12/c1-47(66)76-63(65(75-44-53-31-19-8-20-32-53)61(58-46-70-58)72-41-50-25-13-5-14-26-50)56(69-39-54-33-35-55(67-2)36-34-54)37-57-60(71-40-49-23-11-4-12-24-49)64(74-43-52-29-17-7-18-30-52)62(73-42-51-27-15-6-16-28-51)59(77-57)45-68-38-48-21-9-3-10-22-48/h3-36,56-65H,37-46H2,1-2H3/t56-,57+,58+,59-,60+,61-,62-,63-,64-,65+/m1/s1
InChIKeyUQJZUJNCXGRISF-SNKMJUPASA-N
MW1043.26 g/mol
LogP11.21
Rot. Bonds30

About [(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate

[(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate (PubChem CID 10102576) has the molecular formula C65H70O12 and a molecular weight of 1043.26 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate
PubChem CID10102576
Molecular FormulaC65H70O12
Molecular Weight1043.26 g/mol
Exact Mass1042.49
IUPAC Name[(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate
SMILESCOc1ccc(CO[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]2CO2)cc1
InChIInChI=1S/C65H70O12/c1-47(66)76-63(65(75-44-53-31-19-8-20-32-53)61(58-46-70-58)72-41-50-25-13-5-14-26-50)56(69-39-54-33-35-55(67-2)36-34-54)37-57-60(71-40-49-23-11-4-12-24-49)64(74-43-52-29-17-7-18-30-52)62(73-42-51-27-15-6-16-28-51)59(77-57)45-68-38-48-21-9-3-10-22-48/h3-36,56-65H,37-46H2,1-2H3/t56-,57+,58+,59-,60+,61-,62-,63-,64-,65+/m1/s1
InChIKeyUQJZUJNCXGRISF-SNKMJUPASA-N
XLogP11.21
TPSA121.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.26
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate with MolForge

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Related Compounds

[(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate
CID 10034104
[(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate
CID 10079823
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2R,3R,4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentane-2,3-diol
CID 10057111
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol
CID 73054112
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
1-[(2S,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethane-1,2-diol
CID 25170284
1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one
CID 101352641

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate?
The IUPAC name of [(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate (CID 10102576) is [(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate?
The canonical SMILES for [(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate is COc1ccc(CO[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]2CO2)cc1.
What is the InChIKey of [(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate?
The InChIKey is UQJZUJNCXGRISF-SNKMJUPASA-N. The full InChI is InChI=1S/C65H70O12/c1-47(66)76-63(65(75-44-53-31-19-8-20-32-53)61(58-46-70-58)72-41-50-25-13-5-14-26-50)56(69-39-54-33-35-55(67-2)36-34-54)37-57-60(71-40-49-23-11-4-12-24-49)64(74-43-52-29-17-7-18-30-52)62(73-42-51-27-15-6-16-28-51)59(77-57)45-68-38-48-21-9-3-10-22-48/h3-36,56-65H,37-46H2,1-2H3/t56-,57+,58+,59-,60+,61-,62-,63-,64-,65+/m1/s1.
What are the key properties of [(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate?
[(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate has a molecular weight of 1043.26 g/mol, XLogP of 11.21, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate is sourced from PubChem (CID 10102576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).