2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol

C28H33NO6 — CID 69353346

IUPAC2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol
SMILESCC(OC[C@@H]1COc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2O1)c1ccccc1
InChIInChI=1S/C28H33NO6/c1-19(21-5-3-2-4-6-21)33-17-24-18-34-27-10-7-20(13-28(27)35-24)11-12-29-15-26(32)22-8-9-25(31)23(14-22)16-30/h2-10,13-14,19,24,26,29-32H,11-12,15-18H2,1H3/t19?,24-,26+/m1/s1
InChIKeyVSVNCOSQAVVWAE-YMINUMGASA-N
MW479.57 g/mol
LogP3.67
Rot. Bonds11

About 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol

2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol (PubChem CID 69353346) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol
PubChem CID69353346
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol
SMILESCC(OC[C@@H]1COc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2O1)c1ccccc1
InChIInChI=1S/C28H33NO6/c1-19(21-5-3-2-4-6-21)33-17-24-18-34-27-10-7-20(13-28(27)35-24)11-12-29-15-26(32)22-8-9-25(31)23(14-22)16-30/h2-10,13-14,19,24,26,29-32H,11-12,15-18H2,1H3/t19?,24-,26+/m1/s1
InChIKeyVSVNCOSQAVVWAE-YMINUMGASA-N
XLogP3.67
TPSA100.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol with MolForge

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Related Compounds

sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate
CID 140506536
[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate
CID 91303829
4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10202462
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol
CID 90644153
(1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 69355683
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol
CID 24876408
4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 90644146
methyl 4-[3-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933215
methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933221
4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 24880210
4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10289108

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol (CID 69353346) is 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol is CC(OC[C@@H]1COc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2O1)c1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol?
The InChIKey is VSVNCOSQAVVWAE-YMINUMGASA-N. The full InChI is InChI=1S/C28H33NO6/c1-19(21-5-3-2-4-6-21)33-17-24-18-34-27-10-7-20(13-28(27)35-24)11-12-29-15-26(32)22-8-9-25(31)23(14-22)16-30/h2-10,13-14,19,24,26,29-32H,11-12,15-18H2,1H3/t19?,24-,26+/m1/s1.
What are the key properties of 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol?
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol has a molecular weight of 479.57 g/mol, XLogP of 3.67, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol is sourced from PubChem (CID 69353346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).