(3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine

C20H22O4 — CID 16727780

IUPAC(3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine
SMILESC1=C[C@@H](COCc2ccccc2)OO[C@H]1COCc1ccccc1
InChIInChI=1S/C20H22O4/c1-3-7-17(8-4-1)13-21-15-19-11-12-20(24-23-19)16-22-14-18-9-5-2-6-10-18/h1-12,19-20H,13-16H2/t19-,20+
InChIKeySZIJGPDASXMPFT-BGYRXZFFSA-N
MW326.39 g/mol
LogP3.68
Rot. Bonds8

About (3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine

(3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine (PubChem CID 16727780) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine.

Molecular Properties

Compound Name(3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine
PubChem CID16727780
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine
SMILESC1=C[C@@H](COCc2ccccc2)OO[C@H]1COCc1ccccc1
InChIInChI=1S/C20H22O4/c1-3-7-17(8-4-1)13-21-15-19-11-12-20(24-23-19)16-22-14-18-9-5-2-6-10-18/h1-12,19-20H,13-16H2/t19-,20+
InChIKeySZIJGPDASXMPFT-BGYRXZFFSA-N
XLogP3.68
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine?
The IUPAC name of (3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine (CID 16727780) is (3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine.
What is the SMILES notation for (3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine?
The canonical SMILES for (3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine is C1=C[C@@H](COCc2ccccc2)OO[C@H]1COCc1ccccc1.
What is the InChIKey of (3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine?
The InChIKey is SZIJGPDASXMPFT-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H22O4/c1-3-7-17(8-4-1)13-21-15-19-11-12-20(24-23-19)16-22-14-18-9-5-2-6-10-18/h1-12,19-20H,13-16H2/t19-,20+.
What are the key properties of (3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine?
(3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine has a molecular weight of 326.39 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3,6-bis(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine is sourced from PubChem (CID 16727780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).