[(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate

C75H68O12 — CID 164670475

IUPAC[(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate
SMILESCCOCCO[C@H]1c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2O[C@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)[C@@H]1OC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C75H68O12/c1-2-77-40-41-78-73-70-66(82-50-57-30-16-6-17-31-57)45-63(79-47-54-24-10-3-11-25-54)46-67(70)86-71(61-38-39-64(80-48-55-26-12-4-13-27-55)65(42-61)81-49-56-28-14-5-15-29-56)74(73)87-75(76)62-43-68(83-51-58-32-18-7-19-33-58)72(85-53-60-36-22-9-23-37-60)69(44-62)84-52-59-34-20-8-21-35-59/h3-39,42-46,71,73-74H,2,40-41,47-53H2,1H3/t71-,73+,74+/m1/s1
InChIKeyYKBRJJPUOZIIHF-WFOSLTDJSA-N
MW1161.36 g/mol
LogP16.19
Rot. Bonds29

About [(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate

[(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate (PubChem CID 164670475) has the molecular formula C75H68O12 and a molecular weight of 1161.36 g/mol. Its IUPAC name is [(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate
PubChem CID164670475
Molecular FormulaC75H68O12
Molecular Weight1161.36 g/mol
Exact Mass1160.47
IUPAC Name[(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate
SMILESCCOCCO[C@H]1c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2O[C@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)[C@@H]1OC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C75H68O12/c1-2-77-40-41-78-73-70-66(82-50-57-30-16-6-17-31-57)45-63(79-47-54-24-10-3-11-25-54)46-67(70)86-71(61-38-39-64(80-48-55-26-12-4-13-27-55)65(42-61)81-49-56-28-14-5-15-29-56)74(73)87-75(76)62-43-68(83-51-58-32-18-7-19-33-58)72(85-53-60-36-22-9-23-37-60)69(44-62)84-52-59-34-20-8-21-35-59/h3-39,42-46,71,73-74H,2,40-41,47-53H2,1H3/t71-,73+,74+/m1/s1
InChIKeyYKBRJJPUOZIIHF-WFOSLTDJSA-N
XLogP16.19
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.36
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate?
The IUPAC name of [(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate (CID 164670475) is [(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate.
What is the SMILES notation for [(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate?
The canonical SMILES for [(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate is CCOCCO[C@H]1c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2O[C@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)[C@@H]1OC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of [(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate?
The InChIKey is YKBRJJPUOZIIHF-WFOSLTDJSA-N. The full InChI is InChI=1S/C75H68O12/c1-2-77-40-41-78-73-70-66(82-50-57-30-16-6-17-31-57)45-63(79-47-54-24-10-3-11-25-54)46-67(70)86-71(61-38-39-64(80-48-55-26-12-4-13-27-55)65(42-61)81-49-56-28-14-5-15-29-56)74(73)87-75(76)62-43-68(83-51-58-32-18-7-19-33-58)72(85-53-60-36-22-9-23-37-60)69(44-62)84-52-59-34-20-8-21-35-59/h3-39,42-46,71,73-74H,2,40-41,47-53H2,1H3/t71-,73+,74+/m1/s1.
What are the key properties of [(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate?
[(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate has a molecular weight of 1161.36 g/mol, XLogP of 16.19, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate is sourced from PubChem (CID 164670475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).