[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

C58H86O20 — CID 10942150

IUPAC[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESC=CCOC[C@H]1O[C@@H](O[C@@H]2[C@H](OCC=C)[C@@H](OC(=O)C(C)(C)C)[C@H](O[C@@H]3[C@H](OCC=C)[C@@H](OC(=O)C(C)(C)C)[C@H](Oc4ccc(OC)cc4)O[C@@H]3COCC=C)O[C@@H]2COCC=C)[C@H](OC(=O)C(C)(C)C)[C@@H](OCC=C)[C@H]1O
InChIInChI=1S/C58H86O20/c1-17-27-64-33-38-41(59)44(67-30-20-4)47(76-53(60)56(7,8)9)51(71-38)74-43-40(35-66-29-19-3)73-52(49(46(43)69-32-22-6)78-55(62)58(13,14)15)75-42-39(34-65-28-18-2)72-50(70-37-25-23-36(63-16)24-26-37)48(45(42)68-31-21-5)77-54(61)57(10,11)12/h17-26,38-52,59H,1-6,27-35H2,7-16H3/t38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51+,52+/m1/s1
InChIKeyOZTNTXJYNFXJMU-LHNDYPJWSA-N
MW1103.31 g/mol
LogP6.58
Rot. Bonds31

About [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 10942150) has the molecular formula C58H86O20 and a molecular weight of 1103.31 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID10942150
Molecular FormulaC58H86O20
Molecular Weight1103.31 g/mol
Exact Mass1102.57
IUPAC Name[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESC=CCOC[C@H]1O[C@@H](O[C@@H]2[C@H](OCC=C)[C@@H](OC(=O)C(C)(C)C)[C@H](O[C@@H]3[C@H](OCC=C)[C@@H](OC(=O)C(C)(C)C)[C@H](Oc4ccc(OC)cc4)O[C@@H]3COCC=C)O[C@@H]2COCC=C)[C@H](OC(=O)C(C)(C)C)[C@@H](OCC=C)[C@H]1O
InChIInChI=1S/C58H86O20/c1-17-27-64-33-38-41(59)44(67-30-20-4)47(76-53(60)56(7,8)9)51(71-38)74-43-40(35-66-29-19-3)73-52(49(46(43)69-32-22-6)78-55(62)58(13,14)15)75-42-39(34-65-28-18-2)72-50(70-37-25-23-36(63-16)24-26-37)48(45(42)68-31-21-5)77-54(61)57(10,11)12/h17-26,38-52,59H,1-6,27-35H2,7-16H3/t38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51+,52+/m1/s1
InChIKeyOZTNTXJYNFXJMU-LHNDYPJWSA-N
XLogP6.58
TPSA219.12 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.31
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 177424124
[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 177417195
[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102593544
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-2-yl]methanol
CID 10898315
(2S,3R,4S,5S,6R)-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane-3,5-diol
CID 10949753
[(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 11060134
[(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 11005536
[2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 59498645
[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 11018736
[(2R,3R,4S,5R,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102271709
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 172882945
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (CID 10942150) is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is C=CCOC[C@H]1O[C@@H](O[C@@H]2[C@H](OCC=C)[C@@H](OC(=O)C(C)(C)C)[C@H](O[C@@H]3[C@H](OCC=C)[C@@H](OC(=O)C(C)(C)C)[C@H](Oc4ccc(OC)cc4)O[C@@H]3COCC=C)O[C@@H]2COCC=C)[C@H](OC(=O)C(C)(C)C)[C@@H](OCC=C)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is OZTNTXJYNFXJMU-LHNDYPJWSA-N. The full InChI is InChI=1S/C58H86O20/c1-17-27-64-33-38-41(59)44(67-30-20-4)47(76-53(60)56(7,8)9)51(71-38)74-43-40(35-66-29-19-3)73-52(49(46(43)69-32-22-6)78-55(62)58(13,14)15)75-42-39(34-65-28-18-2)72-50(70-37-25-23-36(63-16)24-26-37)48(45(42)68-31-21-5)77-54(61)57(10,11)12/h17-26,38-52,59H,1-6,27-35H2,7-16H3/t38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51+,52+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 1103.31 g/mol, XLogP of 6.58, 31 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10942150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).