(1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one

C14H16O3 — CID 11218515

IUPAC(1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one
SMILESC[C@@]12C(=O)C=C[C@@H]1[C@@H]1C=C[C@H]2CC12OCCO2
InChIInChI=1S/C14H16O3/c1-13-9-2-3-11(10(13)4-5-12(13)15)14(8-9)16-6-7-17-14/h2-5,9-11H,6-8H2,1H3/t9-,10+,11-,13-/m0/s1
InChIKeyOCNBVGDQCFHIML-NOHGZBONSA-N
MW232.28 g/mol
LogP1.70
Rot. Bonds

About (1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one

(1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one (PubChem CID 11218515) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one.

Molecular Properties

Compound Name(1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one
PubChem CID11218515
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one
SMILESC[C@@]12C(=O)C=C[C@@H]1[C@@H]1C=C[C@H]2CC12OCCO2
InChIInChI=1S/C14H16O3/c1-13-9-2-3-11(10(13)4-5-12(13)15)14(8-9)16-6-7-17-14/h2-5,9-11H,6-8H2,1H3/t9-,10+,11-,13-/m0/s1
InChIKeyOCNBVGDQCFHIML-NOHGZBONSA-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'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one?
The IUPAC name of (1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one (CID 11218515) is (1'R,2'S,6'R,7'S)-2'-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'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one?
The canonical SMILES for (1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one is C[C@@]12C(=O)C=C[C@@H]1[C@@H]1C=C[C@H]2CC12OCCO2.
What is the InChIKey of (1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one?
The InChIKey is OCNBVGDQCFHIML-NOHGZBONSA-N. The full InChI is InChI=1S/C14H16O3/c1-13-9-2-3-11(10(13)4-5-12(13)15)14(8-9)16-6-7-17-14/h2-5,9-11H,6-8H2,1H3/t9-,10+,11-,13-/m0/s1.
What are the key properties of (1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one?
(1'R,2'S,6'R,7'S)-2'-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'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one is sourced from PubChem (CID 11218515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).