(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione

C27H28FNO3 — CID 70641148

IUPAC(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione
SMILESC[C@@H]1[C@@H](C)C[C@]23CC(=O)C[C@]2([C@@H](C)OC3=O)[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C27H28FNO3/c1-16-12-26-13-23(30)14-27(26,18(3)32-25(26)31)24(17(16)2)10-9-22-8-7-20(15-29-22)19-5-4-6-21(28)11-19/h4-11,15-18,24H,12-14H2,1-3H3/b10-9+/t16-,17+,18+,24-,26+,27-/m0/s1
InChIKeyLDHIYXLDKQJRDI-CAROPIIMSA-N
MW433.52 g/mol
LogP5.47
Rot. Bonds3

About (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione

(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione (PubChem CID 70641148) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione.

Molecular Properties

Compound Name(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione
PubChem CID70641148
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Name(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione
SMILESC[C@@H]1[C@@H](C)C[C@]23CC(=O)C[C@]2([C@@H](C)OC3=O)[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C27H28FNO3/c1-16-12-26-13-23(30)14-27(26,18(3)32-25(26)31)24(17(16)2)10-9-22-8-7-20(15-29-22)19-5-4-6-21(28)11-19/h4-11,15-18,24H,12-14H2,1-3H3/b10-9+/t16-,17+,18+,24-,26+,27-/m0/s1
InChIKeyLDHIYXLDKQJRDI-CAROPIIMSA-N
XLogP5.47
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione?
The IUPAC name of (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione (CID 70641148) is (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione.
What is the SMILES notation for (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione?
The canonical SMILES for (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione is C[C@@H]1[C@@H](C)C[C@]23CC(=O)C[C@]2([C@@H](C)OC3=O)[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione?
The InChIKey is LDHIYXLDKQJRDI-CAROPIIMSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-16-12-26-13-23(30)14-27(26,18(3)32-25(26)31)24(17(16)2)10-9-22-8-7-20(15-29-22)19-5-4-6-21(28)11-19/h4-11,15-18,24H,12-14H2,1-3H3/b10-9+/t16-,17+,18+,24-,26+,27-/m0/s1.
What are the key properties of (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione?
(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione has a molecular weight of 433.52 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione is sourced from PubChem (CID 70641148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).