(1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

C16H20O6 — CID 101401921

IUPAC(1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC1(OC)C(=O)C=C[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2C(=O)C1(OC)OC
InChIInChI=1S/C16H20O6/c1-19-15(20-2)11-7-5-10(14(15)18)9-6-8-12(17)16(21-3,22-4)13(9)11/h5-11,13H,1-4H3/t9-,10-,11+,13+/m0/s1
InChIKeyZJWGCDWAEKIAQE-MEWQQHAOSA-N
MW308.33 g/mol
LogP0.72
Rot. Bonds4

About (1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

(1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (PubChem CID 101401921) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.

Molecular Properties

Compound Name(1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
PubChem CID101401921
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC1(OC)C(=O)C=C[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2C(=O)C1(OC)OC
InChIInChI=1S/C16H20O6/c1-19-15(20-2)11-7-5-10(14(15)18)9-6-8-12(17)16(21-3,22-4)13(9)11/h5-11,13H,1-4H3/t9-,10-,11+,13+/m0/s1
InChIKeyZJWGCDWAEKIAQE-MEWQQHAOSA-N
XLogP0.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The IUPAC name of (1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (CID 101401921) is (1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.
What is the SMILES notation for (1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The canonical SMILES for (1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is COC1(OC)C(=O)C=C[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2C(=O)C1(OC)OC.
What is the InChIKey of (1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The InChIKey is ZJWGCDWAEKIAQE-MEWQQHAOSA-N. The full InChI is InChI=1S/C16H20O6/c1-19-15(20-2)11-7-5-10(14(15)18)9-6-8-12(17)16(21-3,22-4)13(9)11/h5-11,13H,1-4H3/t9-,10-,11+,13+/m0/s1.
What are the key properties of (1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
(1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione has a molecular weight of 308.33 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is sourced from PubChem (CID 101401921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).