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

C12H12O3 — CID 825750

IUPAC(1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one
SMILESO=C1C=C[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C12OCCO2
InChIInChI=1S/C12H12O3/c13-10-4-1-7-8-2-3-9(11(7)10)12(8)14-5-6-15-12/h1-4,7-9,11H,5-6H2/t7-,8-,9+,11-/m1/s1
InChIKeyHQKBGTDYJMQTDV-SDNRWEOFSA-N
MW204.22 g/mol
LogP0.92
Rot. Bonds

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

(1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one (PubChem CID 825750) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one.

Molecular Properties

Compound Name(1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one
PubChem CID825750
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one
SMILESO=C1C=C[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C12OCCO2
InChIInChI=1S/C12H12O3/c13-10-4-1-7-8-2-3-9(11(7)10)12(8)14-5-6-15-12/h1-4,7-9,11H,5-6H2/t7-,8-,9+,11-/m1/s1
InChIKeyHQKBGTDYJMQTDV-SDNRWEOFSA-N
XLogP0.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one?
The IUPAC name of (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one (CID 825750) is (1'S,2'R,6'S,7'R)-spiro[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,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one?
The canonical SMILES for (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one is O=C1C=C[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C12OCCO2.
What is the InChIKey of (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one?
The InChIKey is HQKBGTDYJMQTDV-SDNRWEOFSA-N. The full InChI is InChI=1S/C12H12O3/c13-10-4-1-7-8-2-3-9(11(7)10)12(8)14-5-6-15-12/h1-4,7-9,11H,5-6H2/t7-,8-,9+,11-/m1/s1.
What are the key properties of (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one?
(1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one has a molecular weight of 204.22 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one is sourced from PubChem (CID 825750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).