(1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

C27H41NO4Si — CID 69385001

IUPAC(1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
SMILESCC(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC[C@H](O)c1ccc2c(c1)COC(C)(C)O2
InChIInChI=1S/C27H41NO4Si/c1-19(15-20-9-12-23(13-10-20)32-33(7,8)26(2,3)4)28-17-24(29)21-11-14-25-22(16-21)18-30-27(5,6)31-25/h9-14,16,19,24,28-29H,15,17-18H2,1-8H3/t19?,24-/m0/s1
InChIKeyKOWPJTSSABBWLN-WIIYFNMSSA-N
MW471.71 g/mol
LogP5.97
Rot. Bonds8

About (1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

(1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (PubChem CID 69385001) has the molecular formula C27H41NO4Si and a molecular weight of 471.71 g/mol. Its IUPAC name is (1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
PubChem CID69385001
Molecular FormulaC27H41NO4Si
Molecular Weight471.71 g/mol
Exact Mass471.28
IUPAC Name(1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
SMILESCC(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC[C@H](O)c1ccc2c(c1)COC(C)(C)O2
InChIInChI=1S/C27H41NO4Si/c1-19(15-20-9-12-23(13-10-20)32-33(7,8)26(2,3)4)28-17-24(29)21-11-14-25-22(16-21)18-30-27(5,6)31-25/h9-14,16,19,24,28-29H,15,17-18H2,1-8H3/t19?,24-/m0/s1
InChIKeyKOWPJTSSABBWLN-WIIYFNMSSA-N
XLogP5.97
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.71
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The IUPAC name of (1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (CID 69385001) is (1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.
What is the SMILES notation for (1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The canonical SMILES for (1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is CC(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC[C@H](O)c1ccc2c(c1)COC(C)(C)O2.
What is the InChIKey of (1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The InChIKey is KOWPJTSSABBWLN-WIIYFNMSSA-N. The full InChI is InChI=1S/C27H41NO4Si/c1-19(15-20-9-12-23(13-10-20)32-33(7,8)26(2,3)4)28-17-24(29)21-11-14-25-22(16-21)18-30-27(5,6)31-25/h9-14,16,19,24,28-29H,15,17-18H2,1-8H3/t19?,24-/m0/s1.
What are the key properties of (1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
(1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol has a molecular weight of 471.71 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 69385001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).