[(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate

C45H38O8 — CID 13259578

IUPAC[(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate
SMILESO=CO[C@H]1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)c(C=O)c2O[C@@H]1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C45H38O8/c46-26-38-41(50-29-34-17-9-3-10-18-34)25-40(49-28-33-15-7-2-8-16-33)37-24-43(52-31-47)44(53-45(37)38)36-21-22-39(48-27-32-13-5-1-6-14-32)42(23-36)51-30-35-19-11-4-12-20-35/h1-23,25-26,31,43-44H,24,27-30H2/t43-,44+/m0/s1
InChIKeyYMLZPNBORVUWFA-JCGOJSMZSA-N
MW706.79 g/mol
LogP9.03
Rot. Bonds16

About [(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate

[(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate (PubChem CID 13259578) has the molecular formula C45H38O8 and a molecular weight of 706.79 g/mol. Its IUPAC name is [(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate.

Molecular Properties

Compound Name[(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate
PubChem CID13259578
Molecular FormulaC45H38O8
Molecular Weight706.79 g/mol
Exact Mass706.26
IUPAC Name[(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate
SMILESO=CO[C@H]1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)c(C=O)c2O[C@@H]1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C45H38O8/c46-26-38-41(50-29-34-17-9-3-10-18-34)25-40(49-28-33-15-7-2-8-16-33)37-24-43(52-31-47)44(53-45(37)38)36-21-22-39(48-27-32-13-5-1-6-14-32)42(23-36)51-30-35-19-11-4-12-20-35/h1-23,25-26,31,43-44H,24,27-30H2/t43-,44+/m0/s1
InChIKeyYMLZPNBORVUWFA-JCGOJSMZSA-N
XLogP9.03
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.79
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate?
The IUPAC name of [(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate (CID 13259578) is [(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate.
What is the SMILES notation for [(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate?
The canonical SMILES for [(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate is O=CO[C@H]1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)c(C=O)c2O[C@@H]1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of [(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate?
The InChIKey is YMLZPNBORVUWFA-JCGOJSMZSA-N. The full InChI is InChI=1S/C45H38O8/c46-26-38-41(50-29-34-17-9-3-10-18-34)25-40(49-28-33-15-7-2-8-16-33)37-24-43(52-31-47)44(53-45(37)38)36-21-22-39(48-27-32-13-5-1-6-14-32)42(23-36)51-30-35-19-11-4-12-20-35/h1-23,25-26,31,43-44H,24,27-30H2/t43-,44+/m0/s1.
What are the key properties of [(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate?
[(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate has a molecular weight of 706.79 g/mol, XLogP of 9.03, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-formyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] formate is sourced from PubChem (CID 13259578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).