(1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one

C12H10Br2O3 — CID 11122003

IUPAC(1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one
SMILESO=C1C(Br)=CC2C1[C@@H]1C=C[C@@]2(Br)C12OCCO2
InChIInChI=1S/C12H10Br2O3/c13-8-5-7-9(10(8)15)6-1-2-11(7,14)12(6)16-3-4-17-12/h1-2,5-7,9H,3-4H2/t6-,7?,9?,11-/m0/s1
InChIKeyCWLJXBQYHGTEDC-SDGQRVDMSA-N
MW362.02 g/mol
LogP2.16
Rot. Bonds

About (1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one

(1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one (PubChem CID 11122003) has the molecular formula C12H10Br2O3 and a molecular weight of 362.02 g/mol. Its IUPAC name is (1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one.

Molecular Properties

Compound Name(1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one
PubChem CID11122003
Molecular FormulaC12H10Br2O3
Molecular Weight362.02 g/mol
Exact Mass359.90
IUPAC Name(1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one
SMILESO=C1C(Br)=CC2C1[C@@H]1C=C[C@@]2(Br)C12OCCO2
InChIInChI=1S/C12H10Br2O3/c13-8-5-7-9(10(8)15)6-1-2-11(7,14)12(6)16-3-4-17-12/h1-2,5-7,9H,3-4H2/t6-,7?,9?,11-/m0/s1
InChIKeyCWLJXBQYHGTEDC-SDGQRVDMSA-N
XLogP2.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.02
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one?
The IUPAC name of (1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one (CID 11122003) is (1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one.
What is the SMILES notation for (1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one?
The canonical SMILES for (1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one is O=C1C(Br)=CC2C1[C@@H]1C=C[C@@]2(Br)C12OCCO2.
What is the InChIKey of (1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one?
The InChIKey is CWLJXBQYHGTEDC-SDGQRVDMSA-N. The full InChI is InChI=1S/C12H10Br2O3/c13-8-5-7-9(10(8)15)6-1-2-11(7,14)12(6)16-3-4-17-12/h1-2,5-7,9H,3-4H2/t6-,7?,9?,11-/m0/s1.
What are the key properties of (1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one?
(1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one has a molecular weight of 362.02 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,7'S)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one is sourced from PubChem (CID 11122003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).