(2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

C16H18F2O6 — CID 134854430

IUPAC(2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC1(OC)C(=O)C2C(F)=CC1[C@@H]1[C@H]2C(F)=CC(=O)C1(OC)OC
InChIInChI=1S/C16H18F2O6/c1-21-15(22-2)7-5-8(17)12(14(15)20)11-9(18)6-10(19)16(23-3,24-4)13(7)11/h5-7,11-13H,1-4H3/t7?,11-,12?,13+/m0/s1
InChIKeyXWXAOPVGKBQLOZ-BIYPHMFPSA-N
MW344.31 g/mol
LogP1.32
Rot. Bonds4

About (2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

(2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (PubChem CID 134854430) has the molecular formula C16H18F2O6 and a molecular weight of 344.31 g/mol. Its IUPAC name is (2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.

Molecular Properties

Compound Name(2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
PubChem CID134854430
Molecular FormulaC16H18F2O6
Molecular Weight344.31 g/mol
Exact Mass344.11
IUPAC Name(2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC1(OC)C(=O)C2C(F)=CC1[C@@H]1[C@H]2C(F)=CC(=O)C1(OC)OC
InChIInChI=1S/C16H18F2O6/c1-21-15(22-2)7-5-8(17)12(14(15)20)11-9(18)6-10(19)16(23-3,24-4)13(7)11/h5-7,11-13H,1-4H3/t7?,11-,12?,13+/m0/s1
InChIKeyXWXAOPVGKBQLOZ-BIYPHMFPSA-N
XLogP1.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The IUPAC name of (2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (CID 134854430) is (2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.
What is the SMILES notation for (2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The canonical SMILES for (2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is COC1(OC)C(=O)C2C(F)=CC1[C@@H]1[C@H]2C(F)=CC(=O)C1(OC)OC.
What is the InChIKey of (2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The InChIKey is XWXAOPVGKBQLOZ-BIYPHMFPSA-N. The full InChI is InChI=1S/C16H18F2O6/c1-21-15(22-2)7-5-8(17)12(14(15)20)11-9(18)6-10(19)16(23-3,24-4)13(7)11/h5-7,11-13H,1-4H3/t7?,11-,12?,13+/m0/s1.
What are the key properties of (2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
(2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione has a molecular weight of 344.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is sourced from PubChem (CID 134854430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).