[(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate

C57H54O9 — CID 166479692

About [(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate

[(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate (PubChem CID 166479692) has the molecular formula C57H54O9 and a molecular weight of 883.05 g/mol. Its IUPAC name is [(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate
• PubChem CID: 166479692
• Molecular Formula: C57H54O9
• Molecular Weight: 883.05 g/mol
• Exact Mass: 882.38
• IUPAC Name: [(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate
• SMILES: O=C(O[C@@H]1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2O[C@H]1c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)C1CCC(O)CC1
• InChI: InChI=1S/C57H54O9/c58-47-28-26-45(27-29-47)57(59)66-54-34-49-50(61-36-41-18-8-2-9-19-41)32-48(60-35-40-16-6-1-7-17-40)33-51(49)65-55(54)46-30-52(62-37-42-20-10-3-11-21-42)56(64-39-44-24-14-5-15-25-44)53(31-46)63-38-43-22-12-4-13-23-43/h1-25,30-33,45,47,54-55,58H,26-29,34-39H2/t45?,47?,54-,55+/m1/s1
• InChIKey: BWTGGDWSFCKTIB-FPPNLNCDSA-N
• XLogP: 11.72
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.05
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate?

The IUPAC name of [(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate (CID 166479692) is [(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate.

What is the SMILES notation for [(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate?

The canonical SMILES for [(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate is O=C(O[C@@H]1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2O[C@H]1c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)C1CCC(O)CC1.

What is the InChIKey of [(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate?

The InChIKey is BWTGGDWSFCKTIB-FPPNLNCDSA-N. The full InChI is InChI=1S/C57H54O9/c58-47-28-26-45(27-29-47)57(59)66-54-34-49-50(61-36-41-18-8-2-9-19-41)32-48(60-35-40-16-6-1-7-17-40)33-51(49)65-55(54)46-30-52(62-37-42-20-10-3-11-21-42)56(64-39-44-24-14-5-15-25-44)53(31-46)63-38-43-22-12-4-13-23-43/h1-25,30-33,45,47,54-55,58H,26-29,34-39H2/t45?,47?,54-,55+/m1/s1.

What are the key properties of [(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate?

[(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate has a molecular weight of 883.05 g/mol, XLogP of 11.72, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 166479692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).