methyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate

C37H32O5 — CID 10392946

IUPACmethyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(CC[C@@H]2OC(=O)[C@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2c1
InChIInChI=1S/C37H32O5/c1-40-35(38)28-23-26-13-11-12-20-32(26)27(24-28)21-22-34-33(36(39)42-34)25-41-37(29-14-5-2-6-15-29,30-16-7-3-8-17-30)31-18-9-4-10-19-31/h2-20,23-24,33-34H,21-22,25H2,1H3/t33-,34-/m0/s1
InChIKeyQFWZOPHJZQVZNG-HEVIKAOCSA-N
MW556.66 g/mol
LogP7.11
Rot. Bonds10

About methyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate

methyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate (PubChem CID 10392946) has the molecular formula C37H32O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is methyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate
PubChem CID10392946
Molecular FormulaC37H32O5
Molecular Weight556.66 g/mol
Exact Mass556.22
IUPAC Namemethyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(CC[C@@H]2OC(=O)[C@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2c1
InChIInChI=1S/C37H32O5/c1-40-35(38)28-23-26-13-11-12-20-32(26)27(24-28)21-22-34-33(36(39)42-34)25-41-37(29-14-5-2-6-15-29,30-16-7-3-8-17-30)31-18-9-4-10-19-31/h2-20,23-24,33-34H,21-22,25H2,1H3/t33-,34-/m0/s1
InChIKeyQFWZOPHJZQVZNG-HEVIKAOCSA-N
XLogP7.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate (CID 10392946) is methyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate is COC(=O)c1cc(CC[C@@H]2OC(=O)[C@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2c1.
What is the InChIKey of methyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate?
The InChIKey is QFWZOPHJZQVZNG-HEVIKAOCSA-N. The full InChI is InChI=1S/C37H32O5/c1-40-35(38)28-23-26-13-11-12-20-32(26)27(24-28)21-22-34-33(36(39)42-34)25-41-37(29-14-5-2-6-15-29,30-16-7-3-8-17-30)31-18-9-4-10-19-31/h2-20,23-24,33-34H,21-22,25H2,1H3/t33-,34-/m0/s1.
What are the key properties of methyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate?
methyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate has a molecular weight of 556.66 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2S,3S)-4-oxo-3-(trityloxymethyl)oxetan-2-yl]ethyl]naphthalene-2-carboxylate is sourced from PubChem (CID 10392946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).