[(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C39H41NO4 — CID 10973963

IUPAC[(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)O[C@@H]1CC[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)/C1=C\c1ccccc1
InChIInChI=1S/C39H41NO4/c1-37(2)28-42-38(3,4)40(37)36(41)43-34-25-26-35(33(34)27-29-17-9-5-10-18-29)44-39(30-19-11-6-12-20-30,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,27,34-35H,25-26,28H2,1-4H3/b33-27-/t34-,35-/m1/s1
InChIKeyZYHKKSALOJGQJY-LSPHUENUSA-N
MW587.76 g/mol
LogP8.59
Rot. Bonds7

About [(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10973963) has the molecular formula C39H41NO4 and a molecular weight of 587.76 g/mol. Its IUPAC name is [(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10973963
Molecular FormulaC39H41NO4
Molecular Weight587.76 g/mol
Exact Mass587.30
IUPAC Name[(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)O[C@@H]1CC[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)/C1=C\c1ccccc1
InChIInChI=1S/C39H41NO4/c1-37(2)28-42-38(3,4)40(37)36(41)43-34-25-26-35(33(34)27-29-17-9-5-10-18-29)44-39(30-19-11-6-12-20-30,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,27,34-35H,25-26,28H2,1-4H3/b33-27-/t34-,35-/m1/s1
InChIKeyZYHKKSALOJGQJY-LSPHUENUSA-N
XLogP8.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 10973963) is [(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC1(C)COC(C)(C)N1C(=O)O[C@@H]1CC[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)/C1=C\c1ccccc1.
What is the InChIKey of [(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZYHKKSALOJGQJY-LSPHUENUSA-N. The full InChI is InChI=1S/C39H41NO4/c1-37(2)28-42-38(3,4)40(37)36(41)43-34-25-26-35(33(34)27-29-17-9-5-10-18-29)44-39(30-19-11-6-12-20-30,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,27,34-35H,25-26,28H2,1-4H3/b33-27-/t34-,35-/m1/s1.
What are the key properties of [(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 587.76 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,3R)-2-benzylidene-3-trityloxycyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10973963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).