(1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane

C20H22O5 — CID 16727797

IUPAC(1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESc1ccc(COC[C@@H]2OO[C@H](COCc3ccccc3)[C@H]3O[C@H]32)cc1
InChIInChI=1S/C20H22O5/c1-3-7-15(8-4-1)11-21-13-17-19-20(23-19)18(25-24-17)14-22-12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18+,19-,20+
InChIKeyQLSKCMMUNUTSHA-FGYAAKKASA-N
MW342.39 g/mol
LogP2.89
Rot. Bonds8

About (1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane

(1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane (PubChem CID 16727797) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane
PubChem CID16727797
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESc1ccc(COC[C@@H]2OO[C@H](COCc3ccccc3)[C@H]3O[C@H]32)cc1
InChIInChI=1S/C20H22O5/c1-3-7-15(8-4-1)11-21-13-17-19-20(23-19)18(25-24-17)14-22-12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18+,19-,20+
InChIKeyQLSKCMMUNUTSHA-FGYAAKKASA-N
XLogP2.89
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane (CID 16727797) is (1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane is c1ccc(COC[C@@H]2OO[C@H](COCc3ccccc3)[C@H]3O[C@H]32)cc1.
What is the InChIKey of (1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
The InChIKey is QLSKCMMUNUTSHA-FGYAAKKASA-N. The full InChI is InChI=1S/C20H22O5/c1-3-7-15(8-4-1)11-21-13-17-19-20(23-19)18(25-24-17)14-22-12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18+,19-,20+.
What are the key properties of (1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
(1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane has a molecular weight of 342.39 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S)-2,5-bis(phenylmethoxymethyl)-3,4,7-trioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 16727797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).