2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol

C26H35O6P — CID 102337229

IUPAC2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol
SMILESCOc1ccc([C@@H]2[C@@H](CCO)OC(P(=O)(OC(C)C)OC(C)C)=C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H35O6P/c1-18(2)31-33(28,32-19(3)4)25-17-23(20-9-7-6-8-10-20)26(24(30-25)15-16-27)21-11-13-22(29-5)14-12-21/h6-14,17-19,23-24,26-27H,15-16H2,1-5H3/t23-,24+,26-/m0/s1
InChIKeyKKLPINHGYAJVOC-GSLIJJQTSA-N
MW474.53 g/mol
LogP6.23
Rot. Bonds10

About 2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol

2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol (PubChem CID 102337229) has the molecular formula C26H35O6P and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol
PubChem CID102337229
Molecular FormulaC26H35O6P
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol
SMILESCOc1ccc([C@@H]2[C@@H](CCO)OC(P(=O)(OC(C)C)OC(C)C)=C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H35O6P/c1-18(2)31-33(28,32-19(3)4)25-17-23(20-9-7-6-8-10-20)26(24(30-25)15-16-27)21-11-13-22(29-5)14-12-21/h6-14,17-19,23-24,26-27H,15-16H2,1-5H3/t23-,24+,26-/m0/s1
InChIKeyKKLPINHGYAJVOC-GSLIJJQTSA-N
XLogP6.23
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3S)-2-(4-methoxyphenyl)-3-phenylcyclopropyl]methanol
CID 177492101
[(1R,2S,3S)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124745204
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
(2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine
CID 102087222
ethane;2-(3-phenyloxiran-2-yl)ethanol
CID 143522200
2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 102569327
(2S,3R)-2-(4-methoxyphenyl)-3-phenyl-3,4-dihydro-2H-chromene
CID 138963774
propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 11107343
(4-methoxyphenyl)-(4-phenyliodoniophenyl)iodanium
CID 10259813
(3S,4R)-3-ethyl-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydropyran-2-one
CID 102386205
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide
CID 101452186
3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione
CID 91320218

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol?
The IUPAC name of 2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol (CID 102337229) is 2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol.
What is the SMILES notation for 2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol?
The canonical SMILES for 2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol is COc1ccc([C@@H]2[C@@H](CCO)OC(P(=O)(OC(C)C)OC(C)C)=C[C@H]2c2ccccc2)cc1.
What is the InChIKey of 2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol?
The InChIKey is KKLPINHGYAJVOC-GSLIJJQTSA-N. The full InChI is InChI=1S/C26H35O6P/c1-18(2)31-33(28,32-19(3)4)25-17-23(20-9-7-6-8-10-20)26(24(30-25)15-16-27)21-11-13-22(29-5)14-12-21/h6-14,17-19,23-24,26-27H,15-16H2,1-5H3/t23-,24+,26-/m0/s1.
What are the key properties of 2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol?
2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol has a molecular weight of 474.53 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S)-6-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-2H-pyran-2-yl]ethanol is sourced from PubChem (CID 102337229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).