tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate

C30H44INO5Si — CID 86587739

IUPACtert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H]1CCc2cc(I)ccc2O1)C[C@@H](COc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H44INO5Si/c1-29(2,3)36-28(33)32(19-25-16-14-22-18-23(31)15-17-27(22)35-25)20-26(37-38(7,8)30(4,5)6)21-34-24-12-10-9-11-13-24/h9-13,15,17-18,25-26H,14,16,19-21H2,1-8H3/t25-,26+/m1/s1
InChIKeyJLXPXRYJSBNLTD-FTJBHMTQSA-N
MW653.67 g/mol
LogP7.69
Rot. Bonds9

About tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate

tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate (PubChem CID 86587739) has the molecular formula C30H44INO5Si and a molecular weight of 653.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
PubChem CID86587739
Molecular FormulaC30H44INO5Si
Molecular Weight653.67 g/mol
Exact Mass653.20
IUPAC Nametert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H]1CCc2cc(I)ccc2O1)C[C@@H](COc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H44INO5Si/c1-29(2,3)36-28(33)32(19-25-16-14-22-18-23(31)15-17-27(22)35-25)20-26(37-38(7,8)30(4,5)6)21-34-24-12-10-9-11-13-24/h9-13,15,17-18,25-26H,14,16,19-21H2,1-8H3/t25-,26+/m1/s1
InChIKeyJLXPXRYJSBNLTD-FTJBHMTQSA-N
XLogP7.69
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.67
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate (CID 86587739) is tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N(C[C@H]1CCc2cc(I)ccc2O1)C[C@@H](COc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
The InChIKey is JLXPXRYJSBNLTD-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H44INO5Si/c1-29(2,3)36-28(33)32(19-25-16-14-22-18-23(31)15-17-27(22)35-25)20-26(37-38(7,8)30(4,5)6)21-34-24-12-10-9-11-13-24/h9-13,15,17-18,25-26H,14,16,19-21H2,1-8H3/t25-,26+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate has a molecular weight of 653.67 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate is sourced from PubChem (CID 86587739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).