[(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

C57H62O12 — CID 10898315

IUPAC[(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
SMILESC=CCO[C@H]1[C@@H](OCc2ccccc2)[C@@H](CO)O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](Oc3ccc(OC)cc3)O[C@@H]2COCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C57H62O12/c1-3-33-61-52-50(62-36-42-21-11-5-12-22-42)48(34-58)67-57(54(52)64-38-44-25-15-7-16-26-44)69-51-49(40-60-35-41-19-9-4-10-20-41)68-56(66-47-31-29-46(59-2)30-32-47)55(65-39-45-27-17-8-18-28-45)53(51)63-37-43-23-13-6-14-24-43/h3-32,48-58H,1,33-40H2,2H3/t48-,49-,50+,51-,52+,53+,54-,55-,56-,57+/m1/s1
InChIKeyMIQPBZNUMSAQBB-ZEAHIQBJSA-N
MW939.11 g/mol
LogP9.03
Rot. Bonds25

About [(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

[(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 (PubChem CID 10898315) has the molecular formula C57H62O12 and a molecular weight of 939.11 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10898315
Molecular FormulaC57H62O12
Molecular Weight939.11 g/mol
Exact Mass938.42
IUPAC Name[(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
SMILESC=CCO[C@H]1[C@@H](OCc2ccccc2)[C@@H](CO)O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](Oc3ccc(OC)cc3)O[C@@H]2COCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C57H62O12/c1-3-33-61-52-50(62-36-42-21-11-5-12-22-42)48(34-58)67-57(54(52)64-38-44-25-15-7-16-26-44)69-51-49(40-60-35-41-19-9-4-10-20-41)68-56(66-47-31-29-46(59-2)30-32-47)55(65-39-45-27-17-8-18-28-45)53(51)63-37-43-23-13-6-14-24-43/h3-32,48-58H,1,33-40H2,2H3/t48-,49-,50+,51-,52+,53+,54-,55-,56-,57+/m1/s1
InChIKeyMIQPBZNUMSAQBB-ZEAHIQBJSA-N
XLogP9.03
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.11
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 101247694
[(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 46895944
(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-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane-3,5-diol
CID 10949753
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
(2S,3R,4S,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10769142
4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 134277169
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
(2R,3S,4S,5R,6S)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-ol
CID 10557933
(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol
CID 101361198

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCO[C@H]1[C@@H](OCc2ccccc2)[C@@H](CO)O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](Oc3ccc(OC)cc3)O[C@@H]2COCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is MIQPBZNUMSAQBB-ZEAHIQBJSA-N. The full InChI is InChI=1S/C57H62O12/c1-3-33-61-52-50(62-36-42-21-11-5-12-22-42)48(34-58)67-57(54(52)64-38-44-25-15-7-16-26-44)69-51-49(40-60-35-41-19-9-4-10-20-41)68-56(66-47-31-29-46(59-2)30-32-47)55(65-39-45-27-17-8-18-28-45)53(51)63-37-43-23-13-6-14-24-43/h3-32,48-58H,1,33-40H2,2H3/t48-,49-,50+,51-,52+,53+,54-,55-,56-,57+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 939.11 g/mol, XLogP of 9.03, 25 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10898315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).