(1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane

C48H52O10 — CID 10795371

IUPAC(1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@@]3(C)O[C@@H]2[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C48H52O10/c1-48-45(54-32-38-26-16-7-17-27-38)42(52-30-36-22-12-5-13-23-36)44(57-48)47(58-48)56-40-39(33-50-28-34-18-8-3-9-19-34)55-46(49-2)43(53-31-37-24-14-6-15-25-37)41(40)51-29-35-20-10-4-11-21-35/h3-27,39-47H,28-33H2,1-2H3/t39-,40-,41+,42-,43-,44-,45+,46+,47+,48-/m1/s1
InChIKeyHXHZLYRIELMZSF-SQNGJABZSA-N
MW788.93 g/mol
LogP7.77
Rot. Bonds19

About (1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane

(1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane (PubChem CID 10795371) has the molecular formula C48H52O10 and a molecular weight of 788.93 g/mol. Its IUPAC name is (1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
PubChem CID10795371
Molecular FormulaC48H52O10
Molecular Weight788.93 g/mol
Exact Mass788.36
IUPAC Name(1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@@]3(C)O[C@@H]2[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C48H52O10/c1-48-45(54-32-38-26-16-7-17-27-38)42(52-30-36-22-12-5-13-23-36)44(57-48)47(58-48)56-40-39(33-50-28-34-18-8-3-9-19-34)55-46(49-2)43(53-31-37-24-14-6-15-25-37)41(40)51-29-35-20-10-4-11-21-35/h3-27,39-47H,28-33H2,1-2H3/t39-,40-,41+,42-,43-,44-,45+,46+,47+,48-/m1/s1
InChIKeyHXHZLYRIELMZSF-SQNGJABZSA-N
XLogP7.77
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.93
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(3aS,4R,6S,7R,7aS)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 11766072
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
(2S,3S,4S,5R,6S)-2-(iodomethyl)-6-methoxy-4,5-bis(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 10079675
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
(2S,3R,4R,5R,6R)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]peroxyoxane
CID 100959674
(2R,3R,4S,5R,6S)-2-[[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102575541
(2R,3R,4S,5R,6R)-2-methoxy-3-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101143250
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10629194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10259776

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane (CID 10795371) is (1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@@]3(C)O[C@@H]2[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane?
The InChIKey is HXHZLYRIELMZSF-SQNGJABZSA-N. The full InChI is InChI=1S/C48H52O10/c1-48-45(54-32-38-26-16-7-17-27-38)42(52-30-36-22-12-5-13-23-36)44(57-48)47(58-48)56-40-39(33-50-28-34-18-8-3-9-19-34)55-46(49-2)43(53-31-37-24-14-6-15-25-37)41(40)51-29-35-20-10-4-11-21-35/h3-27,39-47H,28-33H2,1-2H3/t39-,40-,41+,42-,43-,44-,45+,46+,47+,48-/m1/s1.
What are the key properties of (1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane?
(1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane has a molecular weight of 788.93 g/mol, XLogP of 7.77, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 10795371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).