9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]

C17H13BrO2 — CID 15551082

IUPAC9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]
SMILESBrC1=Cc2ccccc2C2(OCCO2)c2ccccc21
InChIInChI=1S/C17H13BrO2/c18-16-11-12-5-1-3-7-14(12)17(19-9-10-20-17)15-8-4-2-6-13(15)16/h1-8,11H,9-10H2
InChIKeyOIKCNTYPPSMVEU-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.14
Rot. Bonds

About 9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]

9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene] (PubChem CID 15551082) has the molecular formula C17H13BrO2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene].

Molecular Properties

Compound Name9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]
PubChem CID15551082
Molecular FormulaC17H13BrO2
Molecular Weight329.19 g/mol
Exact Mass328.01
IUPAC Name9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]
SMILESBrC1=Cc2ccccc2C2(OCCO2)c2ccccc21
InChIInChI=1S/C17H13BrO2/c18-16-11-12-5-1-3-7-14(12)17(19-9-10-20-17)15-8-4-2-6-13(15)16/h1-8,11H,9-10H2
InChIKeyOIKCNTYPPSMVEU-UHFFFAOYSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]?
The IUPAC name of 9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene] (CID 15551082) is 9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene].
What is the SMILES notation for 9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]?
The canonical SMILES for 9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene] is BrC1=Cc2ccccc2C2(OCCO2)c2ccccc21.
What is the InChIKey of 9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]?
The InChIKey is OIKCNTYPPSMVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2/c18-16-11-12-5-1-3-7-14(12)17(19-9-10-20-17)15-8-4-2-6-13(15)16/h1-8,11H,9-10H2.
What are the key properties of 9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]?
9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene] has a molecular weight of 329.19 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-bromospiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene] is sourced from PubChem (CID 15551082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).