6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine

C22H26O5 — CID 162941534

IUPAC6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc([C@H]2O[C@@H](c3ccc4c(c3)OCCO4)[C@H](C)[C@H]2C)cc1OC
InChIInChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-,21+,22-/m1/s1
InChIKeyBBSVRRFIUUMCCG-JZCAMDEDSA-N
MW370.45 g/mol
LogP4.56
Rot. Bonds4

About 6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine

6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 162941534) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine
PubChem CID162941534
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc([C@H]2O[C@@H](c3ccc4c(c3)OCCO4)[C@H](C)[C@H]2C)cc1OC
InChIInChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-,21+,22-/m1/s1
InChIKeyBBSVRRFIUUMCCG-JZCAMDEDSA-N
XLogP4.56
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine (CID 162941534) is 6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine is COc1ccc([C@H]2O[C@@H](c3ccc4c(c3)OCCO4)[C@H](C)[C@H]2C)cc1OC.
What is the InChIKey of 6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is BBSVRRFIUUMCCG-JZCAMDEDSA-N. The full InChI is InChI=1S/C22H26O5/c1-13-14(2)22(16-6-8-18-20(12-16)26-10-9-25-18)27-21(13)15-5-7-17(23-3)19(11-15)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-,21+,22-/m1/s1.
What are the key properties of 6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine?
6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 370.45 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 162941534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).