(1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol

C12H16O4 — CID 54174694

IUPAC(1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol
SMILESC[C@H](O)[C@@H](O)C1OCc2ccccc2CO1
InChIInChI=1S/C12H16O4/c1-8(13)11(14)12-15-6-9-4-2-3-5-10(9)7-16-12/h2-5,8,11-14H,6-7H2,1H3/t8-,11+/m0/s1
InChIKeyOXLIOAKDBXFNCO-GZMMTYOYSA-N
MW224.26 g/mol
LogP0.80
Rot. Bonds2

About (1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol

(1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol (PubChem CID 54174694) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol
PubChem CID54174694
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol
SMILESC[C@H](O)[C@@H](O)C1OCc2ccccc2CO1
InChIInChI=1S/C12H16O4/c1-8(13)11(14)12-15-6-9-4-2-3-5-10(9)7-16-12/h2-5,8,11-14H,6-7H2,1H3/t8-,11+/m0/s1
InChIKeyOXLIOAKDBXFNCO-GZMMTYOYSA-N
XLogP0.80
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol?
The IUPAC name of (1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol (CID 54174694) is (1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol.
What is the SMILES notation for (1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol?
The canonical SMILES for (1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol is C[C@H](O)[C@@H](O)C1OCc2ccccc2CO1.
What is the InChIKey of (1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol?
The InChIKey is OXLIOAKDBXFNCO-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(13)11(14)12-15-6-9-4-2-3-5-10(9)7-16-12/h2-5,8,11-14H,6-7H2,1H3/t8-,11+/m0/s1.
What are the key properties of (1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol?
(1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol has a molecular weight of 224.26 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)propane-1,2-diol is sourced from PubChem (CID 54174694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).