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

C17H21FO7 — CID 134854432

IUPAC(2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC1=CC(=O)C(OC)(OC)[C@@H]2C3C=C(F)C(C(=O)C3(OC)OC)[C@H]12
InChIInChI=1S/C17H21FO7/c1-21-10-7-11(19)17(24-4,25-5)14-8-6-9(18)12(13(10)14)15(20)16(8,22-2)23-3/h6-8,12-14H,1-5H3/t8?,12?,13-,14+/m0/s1
InChIKeyVLONXNOROKWDEC-NSBNOBFWSA-N
MW356.35 g/mol
LogP0.99
Rot. Bonds5

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

(2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (PubChem CID 134854432) has the molecular formula C17H21FO7 and a molecular weight of 356.35 g/mol. Its IUPAC name is (2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.

Molecular Properties

Compound Name(2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
PubChem CID134854432
Molecular FormulaC17H21FO7
Molecular Weight356.35 g/mol
Exact Mass356.13
IUPAC Name(2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC1=CC(=O)C(OC)(OC)[C@@H]2C3C=C(F)C(C(=O)C3(OC)OC)[C@H]12
InChIInChI=1S/C17H21FO7/c1-21-10-7-11(19)17(24-4,25-5)14-8-6-9(18)12(13(10)14)15(20)16(8,22-2)23-3/h6-8,12-14H,1-5H3/t8?,12?,13-,14+/m0/s1
InChIKeyVLONXNOROKWDEC-NSBNOBFWSA-N
XLogP0.99
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The IUPAC name of (2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (CID 134854432) is (2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.
What is the SMILES notation for (2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The canonical SMILES for (2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is COC1=CC(=O)C(OC)(OC)[C@@H]2C3C=C(F)C(C(=O)C3(OC)OC)[C@H]12.
What is the InChIKey of (2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The InChIKey is VLONXNOROKWDEC-NSBNOBFWSA-N. The full InChI is InChI=1S/C17H21FO7/c1-21-10-7-11(19)17(24-4,25-5)14-8-6-9(18)12(13(10)14)15(20)16(8,22-2)23-3/h6-8,12-14H,1-5H3/t8?,12?,13-,14+/m0/s1.
What are the key properties of (2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
(2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione has a molecular weight of 356.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-12-fluoro-3,3,6,10,10-pentamethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is sourced from PubChem (CID 134854432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).