[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate

C75H80O14 — CID 89022068

IUPAC[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
SMILESCC1O[C@@H](OC2[C@H](C)OC(C)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](O[C@H]2O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C75H80O14/c1-52-64(78-45-56-30-14-5-15-31-56)68(81-48-59-36-20-8-21-37-59)66(54(3)84-52)88-75-72(87-73(76)62-42-26-11-27-43-62)70(65(53(2)85-75)79-46-57-32-16-6-17-33-57)89-74-71(83-50-61-40-24-10-25-41-61)69(82-49-60-38-22-9-23-39-60)67(80-47-58-34-18-7-19-35-58)63(86-74)51-77-44-55-28-12-4-13-29-55/h4-43,52-54,63-72,74-75H,44-51H2,1-3H3/t52?,53?,54-,63-,64-,65-,66?,67+,68-,69?,70-,71?,72?,74+,75-/m0/s1
InChIKeyWMKRKHGPPFTZIX-MCNBLQABSA-N
MW1205.45 g/mol
LogP12.99
Rot. Bonds28

About [(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate

[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate (PubChem CID 89022068) has the molecular formula C75H80O14 and a molecular weight of 1205.45 g/mol. Its IUPAC name is [(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
PubChem CID89022068
Molecular FormulaC75H80O14
Molecular Weight1205.45 g/mol
Exact Mass1204.55
IUPAC Name[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
SMILESCC1O[C@@H](OC2[C@H](C)OC(C)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](O[C@H]2O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C75H80O14/c1-52-64(78-45-56-30-14-5-15-31-56)68(81-48-59-36-20-8-21-37-59)66(54(3)84-52)88-75-72(87-73(76)62-42-26-11-27-43-62)70(65(53(2)85-75)79-46-57-32-16-6-17-33-57)89-74-71(83-50-61-40-24-10-25-41-61)69(82-49-60-38-22-9-23-39-60)67(80-47-58-34-18-7-19-35-58)63(86-74)51-77-44-55-28-12-4-13-29-55/h4-43,52-54,63-72,74-75H,44-51H2,1-3H3/t52?,53?,54-,63-,64-,65-,66?,67+,68-,69?,70-,71?,72?,74+,75-/m0/s1
InChIKeyWMKRKHGPPFTZIX-MCNBLQABSA-N
XLogP12.99
TPSA137.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.45
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze [(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437
[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297
[4,5-dibenzoyloxy-6-methyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 21020160
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
(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
[(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
(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,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
(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
[(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 71166597
(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
[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5S,6R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methoxyphenoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 170858234

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate (CID 89022068) is [(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate is CC1O[C@@H](OC2[C@H](C)OC(C)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](O[C@H]2O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?
The InChIKey is WMKRKHGPPFTZIX-MCNBLQABSA-N. The full InChI is InChI=1S/C75H80O14/c1-52-64(78-45-56-30-14-5-15-31-56)68(81-48-59-36-20-8-21-37-59)66(54(3)84-52)88-75-72(87-73(76)62-42-26-11-27-43-62)70(65(53(2)85-75)79-46-57-32-16-6-17-33-57)89-74-71(83-50-61-40-24-10-25-41-61)69(82-49-60-38-22-9-23-39-60)67(80-47-58-34-18-7-19-35-58)63(86-74)51-77-44-55-28-12-4-13-29-55/h4-43,52-54,63-72,74-75H,44-51H2,1-3H3/t52?,53?,54-,63-,64-,65-,66?,67+,68-,69?,70-,71?,72?,74+,75-/m0/s1.
What are the key properties of [(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?
[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate has a molecular weight of 1205.45 g/mol, XLogP of 12.99, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate is sourced from PubChem (CID 89022068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).