(2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol

C48H54O11 — CID 171126595

IUPAC(2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H](O)[C@H](O[C@@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](O)O[C@@H]3COCc3ccccc3)O[C@H]2C)cc1
InChIInChI=1S/C48H54O11/c1-33-42(53-31-38-23-25-39(51-2)26-24-38)44(54-28-35-17-9-4-10-18-35)41(49)48(57-33)59-43-40(32-52-27-34-15-7-3-8-16-34)58-47(50)46(56-30-37-21-13-6-14-22-37)45(43)55-29-36-19-11-5-12-20-36/h3-26,33,40-50H,27-32H2,1-2H3/t33-,40+,41+,42-,43-,44-,45-,46+,47+,48-/m0/s1
InChIKeyFIAKFENVSWNLRD-UECMJDSLSA-N
MW806.95 g/mol
LogP6.76
Rot. Bonds19

About (2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol

(2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol (PubChem CID 171126595) has the molecular formula C48H54O11 and a molecular weight of 806.95 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol
PubChem CID171126595
Molecular FormulaC48H54O11
Molecular Weight806.95 g/mol
Exact Mass806.37
IUPAC Name(2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H](O)[C@H](O[C@@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](O)O[C@@H]3COCc3ccccc3)O[C@H]2C)cc1
InChIInChI=1S/C48H54O11/c1-33-42(53-31-38-23-25-39(51-2)26-24-38)44(54-28-35-17-9-4-10-18-35)41(49)48(57-33)59-43-40(32-52-27-34-15-7-3-8-16-34)58-47(50)46(56-30-37-21-13-6-14-22-37)45(43)55-29-36-19-11-5-12-20-36/h3-26,33,40-50H,27-32H2,1-2H3/t33-,40+,41+,42-,43-,44-,45-,46+,47+,48-/m0/s1
InChIKeyFIAKFENVSWNLRD-UECMJDSLSA-N
XLogP6.76
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.95
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol 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

(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365
(2R,3R,4S,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-methyl-2,4-bis(phenylmethoxy)oxan-3-ol
CID 102237778
(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
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 100969790
(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-ol
CID 171124149
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(2S,3R,4S,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 11182376
(2S,3S,4S,5R)-2-[[(2R,3S,4S,5S)-4-hydroxy-3-[(2R,3S,4S,5R)-3-hydroxy-5-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxyoxolan-2-yl]methoxy]-5-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxolan-3-ol
CID 102415998
(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
(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 87498109
(2S,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-5-methyloxolane
CID 59994424

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol (CID 171126595) is (2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol is COc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H](O)[C@H](O[C@@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](O)O[C@@H]3COCc3ccccc3)O[C@H]2C)cc1.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol?
The InChIKey is FIAKFENVSWNLRD-UECMJDSLSA-N. The full InChI is InChI=1S/C48H54O11/c1-33-42(53-31-38-23-25-39(51-2)26-24-38)44(54-28-35-17-9-4-10-18-35)41(49)48(57-33)59-43-40(32-52-27-34-15-7-3-8-16-34)58-47(50)46(56-30-37-21-13-6-14-22-37)45(43)55-29-36-19-11-5-12-20-36/h3-26,33,40-50H,27-32H2,1-2H3/t33-,40+,41+,42-,43-,44-,45-,46+,47+,48-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol?
(2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol has a molecular weight of 806.95 g/mol, XLogP of 6.76, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol is sourced from PubChem (CID 171126595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).