3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate

C10H10O5 — CID 70352465

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate
SMILESO=C(O)Oc1cccc2c1OCCCO2
InChIInChI=1S/C10H10O5/c11-10(12)15-8-4-1-3-7-9(8)14-6-2-5-13-7/h1,3-4H,2,5-6H2,(H,11,12)
InChIKeyZSYXFSOMXWZCCL-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.90
Rot. Bonds1

About 3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate

3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate (PubChem CID 70352465) has the molecular formula C10H10O5 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate
PubChem CID70352465
Molecular FormulaC10H10O5
Molecular Weight210.19 g/mol
Exact Mass210.05
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate
SMILESO=C(O)Oc1cccc2c1OCCCO2
InChIInChI=1S/C10H10O5/c11-10(12)15-8-4-1-3-7-9(8)14-6-2-5-13-7/h1,3-4H,2,5-6H2,(H,11,12)
InChIKeyZSYXFSOMXWZCCL-UHFFFAOYSA-N
XLogP1.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate (CID 70352465) is 3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate is O=C(O)Oc1cccc2c1OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate?
The InChIKey is ZSYXFSOMXWZCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c11-10(12)15-8-4-1-3-7-9(8)14-6-2-5-13-7/h1,3-4H,2,5-6H2,(H,11,12).
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate?
3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate has a molecular weight of 210.19 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate is sourced from PubChem (CID 70352465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).