[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate

C53H48O10 — CID 24827283

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

[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate (PubChem CID 24827283) has the molecular formula C53H48O10 and a molecular weight of 844.96 g/mol. Its IUPAC name is [(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate
• PubChem CID: 24827283
• Molecular Formula: C53H48O10
• Molecular Weight: 844.96 g/mol
• Exact Mass: 844.32
• IUPAC Name: [(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)O[C@@H]2Cc3c(OCc4ccccc4)cc(OCc4ccccc4)cc3O[C@@H]2c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)cc(OC)c1OC
• InChI: InChI=1S/C53H48O10/c1-55-48-27-41(28-49(56-2)52(48)57-3)53(54)63-50-31-43-45(60-34-38-20-12-6-13-21-38)29-42(58-32-36-16-8-4-9-17-36)30-46(43)62-51(50)40-24-25-44(59-33-37-18-10-5-11-19-37)47(26-40)61-35-39-22-14-7-15-23-39/h4-30,50-51H,31-35H2,1-3H3/t50-,51-/m1/s1
• InChIKey: DONFWWDTAKXOQS-IKLFXBHTSA-N
• XLogP: 10.93
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.96
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate (CID 24827283) is [(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@@H]2Cc3c(OCc4ccccc4)cc(OCc4ccccc4)cc3O[C@@H]2c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)cc(OC)c1OC.

What is the InChIKey of [(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate?

The InChIKey is DONFWWDTAKXOQS-IKLFXBHTSA-N. The full InChI is InChI=1S/C53H48O10/c1-55-48-27-41(28-49(56-2)52(48)57-3)53(54)63-50-31-43-45(60-34-38-20-12-6-13-21-38)29-42(58-32-36-16-8-4-9-17-36)30-46(43)62-51(50)40-24-25-44(59-33-37-18-10-5-11-19-37)47(26-40)61-35-39-22-14-7-15-23-39/h4-30,50-51H,31-35H2,1-3H3/t50-,51-/m1/s1.

What are the key properties of [(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate?

[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 844.96 g/mol, XLogP of 10.93, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 24827283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).