(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

C46H56O15 — CID 102415998

IUPAC(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
SMILESCOc1ccc(COC[C@H]2O[C@H](OC[C@H]3O[C@H](OC)[C@@H](O)[C@@H]3O[C@H]3O[C@H](COCc4ccc(OC)cc4)[C@@H](OCc4ccccc4)[C@@H]3O)[C@@H](O)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C46H56O15/c1-50-33-18-14-31(15-19-33)22-53-26-35-41(55-24-29-10-6-4-7-11-29)38(47)45(59-35)57-28-37-43(40(49)44(52-3)58-37)61-46-39(48)42(56-25-30-12-8-5-9-13-30)36(60-46)27-54-23-32-16-20-34(51-2)21-17-32/h4-21,35-49H,22-28H2,1-3H3/t35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46-/m1/s1
InChIKeyMHSLPMJIVFDZBG-HUDQXBBYSA-N
MW848.94 g/mol
LogP3.91
Rot. Bonds22

About (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

(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 (PubChem CID 102415998) has the molecular formula C46H56O15 and a molecular weight of 848.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102415998
Molecular FormulaC46H56O15
Molecular Weight848.94 g/mol
Exact Mass848.36
IUPAC Name(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
SMILESCOc1ccc(COC[C@H]2O[C@H](OC[C@H]3O[C@H](OC)[C@@H](O)[C@@H]3O[C@H]3O[C@H](COCc4ccc(OC)cc4)[C@@H](OCc4ccccc4)[C@@H]3O)[C@@H](O)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C46H56O15/c1-50-33-18-14-31(15-19-33)22-53-26-35-41(55-24-29-10-6-4-7-11-29)38(47)45(59-35)57-28-37-43(40(49)44(52-3)58-37)61-46-39(48)42(56-25-30-12-8-5-9-13-30)36(60-46)27-54-23-32-16-20-34(51-2)21-17-32/h4-21,35-49H,22-28H2,1-3H3/t35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46-/m1/s1
InChIKeyMHSLPMJIVFDZBG-HUDQXBBYSA-N
XLogP3.91
TPSA171.45 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.94
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(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,3R,4R,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101487337
(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10863561
(2R,3R,4R,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,4-diol
CID 102496220
(2S,3S,4S,5R,6R)-2-methoxy-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 102027655
[(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,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10769142
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385
(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
(3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 70039715

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(COC[C@H]2O[C@H](OC[C@H]3O[C@H](OC)[C@@H](O)[C@@H]3O[C@H]3O[C@H](COCc4ccc(OC)cc4)[C@@H](OCc4ccccc4)[C@@H]3O)[C@@H](O)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is MHSLPMJIVFDZBG-HUDQXBBYSA-N. The full InChI is InChI=1S/C46H56O15/c1-50-33-18-14-31(15-19-33)22-53-26-35-41(55-24-29-10-6-4-7-11-29)38(47)45(59-35)57-28-37-43(40(49)44(52-3)58-37)61-46-39(48)42(56-25-30-12-8-5-9-13-30)36(60-46)27-54-23-32-16-20-34(51-2)21-17-32/h4-21,35-49H,22-28H2,1-3H3/t35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 848.94 g/mol, XLogP of 3.91, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102415998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).