(1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione

C14H14O5 — CID 156900251

IUPAC(1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione
SMILESCOC1(OC)C(=O)[C@H]2C=C[C@H]1[C@@H]1C(=O)C=CC(=O)[C@@H]12
InChIInChI=1S/C14H14O5/c1-18-14(19-2)8-4-3-7(13(14)17)11-9(15)5-6-10(16)12(8)11/h3-8,11-12H,1-2H3/t7-,8-,11-,12+/m0/s1
InChIKeyWEHLZFRXFICDEG-RJVLYZLMSA-N
MW262.26 g/mol
LogP0.30
Rot. Bonds2

About (1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione

(1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione (PubChem CID 156900251) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is (1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione.

Molecular Properties

Compound Name(1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione
PubChem CID156900251
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name(1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione
SMILESCOC1(OC)C(=O)[C@H]2C=C[C@H]1[C@@H]1C(=O)C=CC(=O)[C@@H]12
InChIInChI=1S/C14H14O5/c1-18-14(19-2)8-4-3-7(13(14)17)11-9(15)5-6-10(16)12(8)11/h3-8,11-12H,1-2H3/t7-,8-,11-,12+/m0/s1
InChIKeyWEHLZFRXFICDEG-RJVLYZLMSA-N
XLogP0.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione?
The IUPAC name of (1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione (CID 156900251) is (1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione.
What is the SMILES notation for (1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione?
The canonical SMILES for (1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione is COC1(OC)C(=O)[C@H]2C=C[C@H]1[C@@H]1C(=O)C=CC(=O)[C@@H]12.
What is the InChIKey of (1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione?
The InChIKey is WEHLZFRXFICDEG-RJVLYZLMSA-N. The full InChI is InChI=1S/C14H14O5/c1-18-14(19-2)8-4-3-7(13(14)17)11-9(15)5-6-10(16)12(8)11/h3-8,11-12H,1-2H3/t7-,8-,11-,12+/m0/s1.
What are the key properties of (1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione?
(1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione has a molecular weight of 262.26 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8S)-10,10-dimethoxytricyclo[6.2.2.02,7]dodeca-4,11-diene-3,6,9-trione is sourced from PubChem (CID 156900251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).