[(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol

C42H50O9 — CID 70905902

IUPAC[(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(CO)O[C@@H]1O[C@H]1OC(CO)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C42H50O9/c1-29-35(23-43)49-42(40(48-28-34-21-13-6-14-22-34)37(29)45-25-31-15-7-3-8-16-31)51-41-30(2)38(46-26-32-17-9-4-10-18-32)39(36(24-44)50-41)47-27-33-19-11-5-12-20-33/h3-22,29-30,35-44H,23-28H2,1-2H3/t29-,30?,35?,36?,37+,38?,39-,40?,41-,42-/m1/s1
InChIKeyLXBDVTSHIVQVRG-XQPGTEBHSA-N
MW698.85 g/mol
LogP6.05
Rot. Bonds16

About [(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol

[(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 70905902) has the molecular formula C42H50O9 and a molecular weight of 698.85 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name[(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
PubChem CID70905902
Molecular FormulaC42H50O9
Molecular Weight698.85 g/mol
Exact Mass698.35
IUPAC Name[(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(CO)O[C@@H]1O[C@H]1OC(CO)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C42H50O9/c1-29-35(23-43)49-42(40(48-28-34-21-13-6-14-22-34)37(29)45-25-31-15-7-3-8-16-31)51-41-30(2)38(46-26-32-17-9-4-10-18-32)39(36(24-44)50-41)47-27-33-19-11-5-12-20-33/h3-22,29-30,35-44H,23-28H2,1-2H3/t29-,30?,35?,36?,37+,38?,39-,40?,41-,42-/m1/s1
InChIKeyLXBDVTSHIVQVRG-XQPGTEBHSA-N
XLogP6.05
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.85
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 99694818
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(3R,4S,5R,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-ol
CID 91602456
[(2S,4S,6S)-3-methyl-6-phenyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90128354
2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol
CID 13093593
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol
CID 163077178
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
[(2R,3R,4S,5R,6S)-6-phenoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 101199897
[(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate
CID 70905905

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of [(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol (CID 70905902) is [(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for [(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for [(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol is CC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(CO)O[C@@H]1O[C@H]1OC(CO)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is LXBDVTSHIVQVRG-XQPGTEBHSA-N. The full InChI is InChI=1S/C42H50O9/c1-29-35(23-43)49-42(40(48-28-34-21-13-6-14-22-34)37(29)45-25-31-15-7-3-8-16-31)51-41-30(2)38(46-26-32-17-9-4-10-18-32)39(36(24-44)50-41)47-27-33-19-11-5-12-20-33/h3-22,29-30,35-44H,23-28H2,1-2H3/t29-,30?,35?,36?,37+,38?,39-,40?,41-,42-/m1/s1.
What are the key properties of [(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
[(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 698.85 g/mol, XLogP of 6.05, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 70905902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).