7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one

C14H16O3 — CID 134859209

IUPAC7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one
SMILESCC12C=CC(C3C(=O)C=CC31)C1(C2)OCCO1
InChIInChI=1S/C14H16O3/c1-13-5-4-10(12-9(13)2-3-11(12)15)14(8-13)16-6-7-17-14/h2-5,9-10,12H,6-8H2,1H3
InChIKeyQUAODQQRGCAFBW-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.70
Rot. Bonds

About 7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one

7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one (PubChem CID 134859209) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one.

Molecular Properties

Compound Name7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one
PubChem CID134859209
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one
SMILESCC12C=CC(C3C(=O)C=CC31)C1(C2)OCCO1
InChIInChI=1S/C14H16O3/c1-13-5-4-10(12-9(13)2-3-11(12)15)14(8-13)16-6-7-17-14/h2-5,9-10,12H,6-8H2,1H3
InChIKeyQUAODQQRGCAFBW-UHFFFAOYSA-N
XLogP1.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.70
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 7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one?
The IUPAC name of 7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one (CID 134859209) is 7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one.
What is the SMILES notation for 7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one?
The canonical SMILES for 7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one is CC12C=CC(C3C(=O)C=CC31)C1(C2)OCCO1.
What is the InChIKey of 7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one?
The InChIKey is QUAODQQRGCAFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-13-5-4-10(12-9(13)2-3-11(12)15)14(8-13)16-6-7-17-14/h2-5,9-10,12H,6-8H2,1H3.
What are the key properties of 7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one?
7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one has a molecular weight of 232.28 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one is sourced from PubChem (CID 134859209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).