(2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane

C53H62O10 — CID 100915549

IUPAC(2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane
SMILESCOCOCCC[C@@H]1O[C@H](CC2=CC[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C53H62O10/c1-54-39-56-31-15-24-48-51(59-35-42-20-11-5-12-21-42)53(61-36-43-22-13-6-14-23-43)52(60-37-44-25-27-45(55-2)28-26-44)49(63-48)32-46-29-30-47(58-34-41-18-9-4-10-19-41)50(62-46)38-57-33-40-16-7-3-8-17-40/h3-14,16-23,25-29,47-53H,15,24,30-39H2,1-2H3/t47-,48-,49+,50+,51-,52+,53+/m0/s1
InChIKeyOEVRPSNVLCDRRQ-LSTMVAGPSA-N
MW859.07 g/mol
LogP9.78
Rot. Bonds25

About (2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane

(2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane (PubChem CID 100915549) has the molecular formula C53H62O10 and a molecular weight of 859.07 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane
PubChem CID100915549
Molecular FormulaC53H62O10
Molecular Weight859.07 g/mol
Exact Mass858.43
IUPAC Name(2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane
SMILESCOCOCCC[C@@H]1O[C@H](CC2=CC[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C53H62O10/c1-54-39-56-31-15-24-48-51(59-35-42-20-11-5-12-21-42)53(61-36-43-22-13-6-14-23-43)52(60-37-44-25-27-45(55-2)28-26-44)49(63-48)32-46-29-30-47(58-34-41-18-9-4-10-19-41)50(62-46)38-57-33-40-16-7-3-8-17-40/h3-14,16-23,25-29,47-53H,15,24,30-39H2,1-2H3/t47-,48-,49+,50+,51-,52+,53+/m0/s1
InChIKeyOEVRPSNVLCDRRQ-LSTMVAGPSA-N
XLogP9.78
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.07
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane with MolForge

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Related Compounds

[(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate
CID 10284302
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
(2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 71613692
(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,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane
CID 73054113
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane?
The IUPAC name of (2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane (CID 100915549) is (2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane.
What is the SMILES notation for (2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane?
The canonical SMILES for (2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane is COCOCCC[C@@H]1O[C@H](CC2=CC[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane?
The InChIKey is OEVRPSNVLCDRRQ-LSTMVAGPSA-N. The full InChI is InChI=1S/C53H62O10/c1-54-39-56-31-15-24-48-51(59-35-42-20-11-5-12-21-42)53(61-36-43-22-13-6-14-23-43)52(60-37-44-25-27-45(55-2)28-26-44)49(63-48)32-46-29-30-47(58-34-41-18-9-4-10-19-41)50(62-46)38-57-33-40-16-7-3-8-17-40/h3-14,16-23,25-29,47-53H,15,24,30-39H2,1-2H3/t47-,48-,49+,50+,51-,52+,53+/m0/s1.
What are the key properties of (2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane?
(2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane has a molecular weight of 859.07 g/mol, XLogP of 9.78, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane is sourced from PubChem (CID 100915549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).