[(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate

C47H47O9P — CID 70518950

IUPAC[(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)O[C@H]1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2OC1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C47H47O9P/c1-3-53-57(48,54-4-2)56-46-30-41-43(51-33-37-21-13-7-14-22-37)28-40(49-31-35-17-9-5-10-18-35)29-44(41)55-47(46)39-25-26-42(50-32-36-19-11-6-12-20-36)45(27-39)52-34-38-23-15-8-16-24-38/h5-29,46-47H,3-4,30-34H2,1-2H3/t46-,47?/m0/s1
InChIKeyDWAWTPNDWWHKTI-XTCXTYGJSA-N
MW786.86 g/mol
LogP11.25
Rot. Bonds19

About [(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate

[(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate (PubChem CID 70518950) has the molecular formula C47H47O9P and a molecular weight of 786.86 g/mol. Its IUPAC name is [(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate.

Molecular Properties

Compound Name[(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate
PubChem CID70518950
Molecular FormulaC47H47O9P
Molecular Weight786.86 g/mol
Exact Mass786.30
IUPAC Name[(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)O[C@H]1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2OC1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C47H47O9P/c1-3-53-57(48,54-4-2)56-46-30-41-43(51-33-37-21-13-7-14-22-37)28-40(49-31-35-17-9-5-10-18-35)29-44(41)55-47(46)39-25-26-42(50-32-36-19-11-6-12-20-36)45(27-39)52-34-38-23-15-8-16-24-38/h5-29,46-47H,3-4,30-34H2,1-2H3/t46-,47?/m0/s1
InChIKeyDWAWTPNDWWHKTI-XTCXTYGJSA-N
XLogP11.25
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.86
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate?
The IUPAC name of [(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate (CID 70518950) is [(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate.
What is the SMILES notation for [(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate?
The canonical SMILES for [(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate is CCOP(=O)(OCC)O[C@H]1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2OC1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of [(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate?
The InChIKey is DWAWTPNDWWHKTI-XTCXTYGJSA-N. The full InChI is InChI=1S/C47H47O9P/c1-3-53-57(48,54-4-2)56-46-30-41-43(51-33-37-21-13-7-14-22-37)28-40(49-31-35-17-9-5-10-18-35)29-44(41)55-47(46)39-25-26-42(50-32-36-19-11-6-12-20-36)45(27-39)52-34-38-23-15-8-16-24-38/h5-29,46-47H,3-4,30-34H2,1-2H3/t46-,47?/m0/s1.
What are the key properties of [(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate?
[(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate has a molecular weight of 786.86 g/mol, XLogP of 11.25, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate is sourced from PubChem (CID 70518950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).