[(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol

C46H47ClO8 — CID 121281841

IUPAC[(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
SMILESOC[C@@]12CO[C@](c3ccc(Cl)c(Cc4ccc(OCCOC5CC5)cc4)c3)(O1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C46H47ClO8/c47-41-23-18-38(27-37(41)26-33-16-19-39(20-17-33)49-24-25-50-40-21-22-40)46-44(53-30-36-14-8-3-9-15-36)42(51-28-34-10-4-1-5-11-34)43(45(31-48,55-46)32-54-46)52-29-35-12-6-2-7-13-35/h1-20,23,27,40,42-44,48H,21-22,24-26,28-32H2/t42-,43-,44+,45-,46+/m0/s1
InChIKeyMGOMYKMOAMRHNS-XWLHOAQLSA-N
MW763.33 g/mol
LogP8.19
Rot. Bonds18

About [(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol

[(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol (PubChem CID 121281841) has the molecular formula C46H47ClO8 and a molecular weight of 763.33 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
PubChem CID121281841
Molecular FormulaC46H47ClO8
Molecular Weight763.33 g/mol
Exact Mass762.30
IUPAC Name[(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
SMILESOC[C@@]12CO[C@](c3ccc(Cl)c(Cc4ccc(OCCOC5CC5)cc4)c3)(O1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C46H47ClO8/c47-41-23-18-38(27-37(41)26-33-16-19-39(20-17-33)49-24-25-50-40-21-22-40)46-44(53-30-36-14-8-3-9-15-36)42(51-28-34-10-4-1-5-11-34)43(45(31-48,55-46)32-54-46)52-29-35-12-6-2-7-13-35/h1-20,23,27,40,42-44,48H,21-22,24-26,28-32H2/t42-,43-,44+,45-,46+/m0/s1
InChIKeyMGOMYKMOAMRHNS-XWLHOAQLSA-N
XLogP8.19
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.33
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?
The IUPAC name of [(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol (CID 121281841) is [(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol.
What is the SMILES notation for [(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?
The canonical SMILES for [(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol is OC[C@@]12CO[C@](c3ccc(Cl)c(Cc4ccc(OCCOC5CC5)cc4)c3)(O1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of [(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?
The InChIKey is MGOMYKMOAMRHNS-XWLHOAQLSA-N. The full InChI is InChI=1S/C46H47ClO8/c47-41-23-18-38(27-37(41)26-33-16-19-39(20-17-33)49-24-25-50-40-21-22-40)46-44(53-30-36-14-8-3-9-15-36)42(51-28-34-10-4-1-5-11-34)43(45(31-48,55-46)32-54-46)52-29-35-12-6-2-7-13-35/h1-20,23,27,40,42-44,48H,21-22,24-26,28-32H2/t42-,43-,44+,45-,46+/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?
[(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol has a molecular weight of 763.33 g/mol, XLogP of 8.19, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol is sourced from PubChem (CID 121281841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).