3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde

C17H19BrO4 — CID 123898140

IUPAC3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde
SMILESO=CC12CCC3(CC1CCOc1cc(Br)ccc12)OCCO3
InChIInChI=1S/C17H19BrO4/c18-13-1-2-14-15(9-13)20-6-3-12-10-17(21-7-8-22-17)5-4-16(12,14)11-19/h1-2,9,11-12H,3-8,10H2
InChIKeyCTZBZNKWPSFIBY-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.21
Rot. Bonds1

About 3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde

3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde (PubChem CID 123898140) has the molecular formula C17H19BrO4 and a molecular weight of 367.24 g/mol. Its IUPAC name is 3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde.

Molecular Properties

Compound Name3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde
PubChem CID123898140
Molecular FormulaC17H19BrO4
Molecular Weight367.24 g/mol
Exact Mass366.05
IUPAC Name3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde
SMILESO=CC12CCC3(CC1CCOc1cc(Br)ccc12)OCCO3
InChIInChI=1S/C17H19BrO4/c18-13-1-2-14-15(9-13)20-6-3-12-10-17(21-7-8-22-17)5-4-16(12,14)11-19/h1-2,9,11-12H,3-8,10H2
InChIKeyCTZBZNKWPSFIBY-UHFFFAOYSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde?
The IUPAC name of 3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde (CID 123898140) is 3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde.
What is the SMILES notation for 3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde?
The canonical SMILES for 3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde is O=CC12CCC3(CC1CCOc1cc(Br)ccc12)OCCO3.
What is the InChIKey of 3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde?
The InChIKey is CTZBZNKWPSFIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO4/c18-13-1-2-14-15(9-13)20-6-3-12-10-17(21-7-8-22-17)5-4-16(12,14)11-19/h1-2,9,11-12H,3-8,10H2.
What are the key properties of 3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde?
3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde has a molecular weight of 367.24 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-bromospiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-11'a-carbaldehyde is sourced from PubChem (CID 123898140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).