[(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate

C40H38O5 — CID 102326500

IUPAC[(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C=C[C@@H](Oc2cccc3ccccc23)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H38O5/c1-39(2,3)38(41)45-35-26-27-37(43-34-25-15-17-29-16-13-14-24-33(29)34)44-36(35)28-42-40(30-18-7-4-8-19-30,31-20-9-5-10-21-31)32-22-11-6-12-23-32/h4-27,35-37H,28H2,1-3H3/t35-,36+,37-/m0/s1
InChIKeyMLGITXQKPYHOKC-QOEXFKEZSA-N
MW598.74 g/mol
LogP8.47
Rot. Bonds9

About [(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate

[(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate (PubChem CID 102326500) has the molecular formula C40H38O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is [(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
PubChem CID102326500
Molecular FormulaC40H38O5
Molecular Weight598.74 g/mol
Exact Mass598.27
IUPAC Name[(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C=C[C@@H](Oc2cccc3ccccc23)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H38O5/c1-39(2,3)38(41)45-35-26-27-37(43-34-25-15-17-29-16-13-14-24-33(29)34)44-36(35)28-42-40(30-18-7-4-8-19-30,31-20-9-5-10-21-31)32-22-11-6-12-23-32/h4-27,35-37H,28H2,1-3H3/t35-,36+,37-/m0/s1
InChIKeyMLGITXQKPYHOKC-QOEXFKEZSA-N
XLogP8.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate (CID 102326500) is [(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1C=C[C@@H](Oc2cccc3ccccc23)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
The InChIKey is MLGITXQKPYHOKC-QOEXFKEZSA-N. The full InChI is InChI=1S/C40H38O5/c1-39(2,3)38(41)45-35-26-27-37(43-34-25-15-17-29-16-13-14-24-33(29)34)44-36(35)28-42-40(30-18-7-4-8-19-30,31-20-9-5-10-21-31)32-22-11-6-12-23-32/h4-27,35-37H,28H2,1-3H3/t35-,36+,37-/m0/s1.
What are the key properties of [(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
[(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate has a molecular weight of 598.74 g/mol, XLogP of 8.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102326500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).