benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate

C78H92O13 — CID 87323707

IUPACbenzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate
SMILESC[C@@H]1C[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O[C@@H](CC3CCCCC3)C(=O)OCc3ccccc3)[C@H]2OCc2ccccc2)C1
InChIInChI=1S/C78H92O13/c1-55-44-56(2)69(91-77-74(84-51-63-38-22-9-23-39-63)72(83-50-62-36-20-8-21-37-62)70(57(3)87-77)81-48-60-32-16-6-17-33-60)66(45-55)89-78-75(85-52-64-40-24-10-25-41-64)73(88-67(46-58-28-12-4-13-29-58)76(79)86-53-65-42-26-11-27-43-65)71(82-49-61-34-18-7-19-35-61)68(90-78)54-80-47-59-30-14-5-15-31-59/h5-11,14-27,30-43,55-58,66-75,77-78H,4,12-13,28-29,44-54H2,1-3H3/t55-,56+,57+,66-,67+,68-,69-,70-,71+,72-,73+,74+,75-,77+,78-/m1/s1
InChIKeyQKOUSQHXKKMXTN-BWVZQFLGSA-N
MW1237.58 g/mol
LogP14.90
Rot. Bonds30

About benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate

benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate (PubChem CID 87323707) has the molecular formula C78H92O13 and a molecular weight of 1237.58 g/mol. Its IUPAC name is benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate
PubChem CID87323707
Molecular FormulaC78H92O13
Molecular Weight1237.58 g/mol
Exact Mass1236.65
IUPAC Namebenzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate
SMILESC[C@@H]1C[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O[C@@H](CC3CCCCC3)C(=O)OCc3ccccc3)[C@H]2OCc2ccccc2)C1
InChIInChI=1S/C78H92O13/c1-55-44-56(2)69(91-77-74(84-51-63-38-22-9-23-39-63)72(83-50-62-36-20-8-21-37-62)70(57(3)87-77)81-48-60-32-16-6-17-33-60)66(45-55)89-78-75(85-52-64-40-24-10-25-41-64)73(88-67(46-58-28-12-4-13-29-58)76(79)86-53-65-42-26-11-27-43-65)71(82-49-61-34-18-7-19-35-61)68(90-78)54-80-47-59-30-14-5-15-31-59/h5-11,14-27,30-43,55-58,66-75,77-78H,4,12-13,28-29,44-54H2,1-3H3/t55-,56+,57+,66-,67+,68-,69-,70-,71+,72-,73+,74+,75-,77+,78-/m1/s1
InChIKeyQKOUSQHXKKMXTN-BWVZQFLGSA-N
XLogP14.90
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.58
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2S,3S,5S)-3,5-dimethyl-2-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate
CID 88851096
(3S,4R,5R,6R)-2-methyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 167040761
(2R,3S,5R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 158301816
(4R,5S)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-ol;(2S,4R,5S)-2,3,6-trimethyl-5-phenylmethoxy-4-[(2S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane;(4R,5S)-2,3,6-trimethyl-5-phenylmethoxy-4-[(2S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 161176282
(3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102257251
(2R,3R,4S,5R,6R)-2-methoxy-3-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101143250
(2S,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-6-[[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 146032483
(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11479816
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2S,3R,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 59491334
[(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 173478054
(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11787527

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate?
The IUPAC name of benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate (CID 87323707) is benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate.
What is the SMILES notation for benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate?
The canonical SMILES for benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate is C[C@@H]1C[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O[C@@H](CC3CCCCC3)C(=O)OCc3ccccc3)[C@H]2OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate?
The InChIKey is QKOUSQHXKKMXTN-BWVZQFLGSA-N. The full InChI is InChI=1S/C78H92O13/c1-55-44-56(2)69(91-77-74(84-51-63-38-22-9-23-39-63)72(83-50-62-36-20-8-21-37-62)70(57(3)87-77)81-48-60-32-16-6-17-33-60)66(45-55)89-78-75(85-52-64-40-24-10-25-41-64)73(88-67(46-58-28-12-4-13-29-58)76(79)86-53-65-42-26-11-27-43-65)71(82-49-61-34-18-7-19-35-61)68(90-78)54-80-47-59-30-14-5-15-31-59/h5-11,14-27,30-43,55-58,66-75,77-78H,4,12-13,28-29,44-54H2,1-3H3/t55-,56+,57+,66-,67+,68-,69-,70-,71+,72-,73+,74+,75-,77+,78-/m1/s1.
What are the key properties of benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate?
benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate has a molecular weight of 1237.58 g/mol, XLogP of 14.90, 30 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-cyclohexyl-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-3,5-dimethyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoate is sourced from PubChem (CID 87323707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).