[(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate

C45H50O10 — CID 101265064

IUPAC[(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)C=C(O[C@@H]2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C45H50O10/c1-45(2,3)44(47)52-31-39-43(51-29-35-22-14-7-15-23-35)37(24-40(46)53-39)54-41-25-36(49-27-33-18-10-5-11-19-33)42(50-28-34-20-12-6-13-21-34)38(55-41)30-48-26-32-16-8-4-9-17-32/h4-24,36,38-39,41-43H,25-31H2,1-3H3/t36-,38-,39+,41-,42+,43+/m0/s1
InChIKeyTUAXBOPLDXSFHO-CYJODADYSA-N
MW750.89 g/mol
LogP7.49
Rot. Bonds17

About [(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101265064) has the molecular formula C45H50O10 and a molecular weight of 750.89 g/mol. Its IUPAC name is [(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101265064
Molecular FormulaC45H50O10
Molecular Weight750.89 g/mol
Exact Mass750.34
IUPAC Name[(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)C=C(O[C@@H]2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C45H50O10/c1-45(2,3)44(47)52-31-39-43(51-29-35-22-14-7-15-23-35)37(24-40(46)53-39)54-41-25-36(49-27-33-18-10-5-11-19-33)42(50-28-34-20-12-6-13-21-34)38(55-41)30-48-26-32-16-8-4-9-17-32/h4-24,36,38-39,41-43H,25-31H2,1-3H3/t36-,38-,39+,41-,42+,43+/m0/s1
InChIKeyTUAXBOPLDXSFHO-CYJODADYSA-N
XLogP7.49
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.89
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(4R,6S)-6-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 126612116
[(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate
CID 101265063
[(2R,3S,5S)-3-(methoxymethoxy)-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10784182
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101033677
ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate
CID 123353056
[(3'S,4'R,5'S,6'S,7S,8R)-5-oxo-3',4',5',8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7,8-dihydro-3H-pyrano[4,3-b][1,4]oxathiine-2,2'-oxane]-7-yl]methyl 2,2-dimethylpropanoate
CID 102166493
[(2R,3S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-prop-2-enyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11316787
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate (CID 101265064) is [(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1OC(=O)C=C(O[C@@H]2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)O2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is TUAXBOPLDXSFHO-CYJODADYSA-N. The full InChI is InChI=1S/C45H50O10/c1-45(2,3)44(47)52-31-39-43(51-29-35-22-14-7-15-23-35)37(24-40(46)53-39)54-41-25-36(49-27-33-18-10-5-11-19-33)42(50-28-34-20-12-6-13-21-34)38(55-41)30-48-26-32-16-8-4-9-17-32/h4-24,36,38-39,41-43H,25-31H2,1-3H3/t36-,38-,39+,41-,42+,43+/m0/s1.
What are the key properties of [(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 750.89 g/mol, XLogP of 7.49, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101265064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).