1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one

C14H16O3 — CID 101067419

IUPAC1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one
SMILESCC12C=CC(C3C=CC(=O)C31)C1(C2)OCCO1
InChIInChI=1S/C14H16O3/c1-13-5-4-10(9-2-3-11(15)12(9)13)14(8-13)16-6-7-17-14/h2-5,9-10,12H,6-8H2,1H3
InChIKeyDLQYYRXTCHGUQS-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.70
Rot. Bonds

About 1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one

1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one (PubChem CID 101067419) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one.

Molecular Properties

Compound Name1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one
PubChem CID101067419
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one
SMILESCC12C=CC(C3C=CC(=O)C31)C1(C2)OCCO1
InChIInChI=1S/C14H16O3/c1-13-5-4-10(9-2-3-11(15)12(9)13)14(8-13)16-6-7-17-14/h2-5,9-10,12H,6-8H2,1H3
InChIKeyDLQYYRXTCHGUQS-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 1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one?
The IUPAC name of 1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one (CID 101067419) is 1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one.
What is the SMILES notation for 1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one?
The canonical SMILES for 1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one is CC12C=CC(C3C=CC(=O)C31)C1(C2)OCCO1.
What is the InChIKey of 1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one?
The InChIKey is DLQYYRXTCHGUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-13-5-4-10(9-2-3-11(15)12(9)13)14(8-13)16-6-7-17-14/h2-5,9-10,12H,6-8H2,1H3.
What are the key properties of 1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one?
1'-methylspiro[1,3-dioxolane-2,11'-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 1'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one is sourced from PubChem (CID 101067419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).