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

C27H30FNO3 — CID 71161869

IUPAC(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one
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/C27H30FNO3/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/h4-11,15-18,23-24,30H,12-14H2,1-3H3/b10-9+/t16-,17+,18+,23?,24-,26+,27-/m0/s1
InChIKeyLMVLQBVAJVNRCK-NGLOWOIESA-N
MW435.54 g/mol
LogP5.27
Rot. Bonds3

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

(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one (PubChem CID 71161869) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one.

Molecular Properties

Compound Name(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one
PubChem CID71161869
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one
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/C27H30FNO3/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/h4-11,15-18,23-24,30H,12-14H2,1-3H3/b10-9+/t16-,17+,18+,23?,24-,26+,27-/m0/s1
InChIKeyLMVLQBVAJVNRCK-NGLOWOIESA-N
XLogP5.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 143025700
(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-(hydroxymethyl)-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 91045628
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 143025686
(7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 42619208
(3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one
CID 154108792
(3'S,3'aR,5R,7'aR)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one
CID 154117014
(3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one
CID 145483019
2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine
CID 56643968
(3S,3aS,4S,4aR,9aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one
CID 148747411
N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide
CID 70990073
(1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one
CID 154095800

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one?
The IUPAC name of (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one (CID 71161869) is (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one.
What is the SMILES notation for (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one?
The canonical SMILES for (1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one 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]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one?
The InChIKey is LMVLQBVAJVNRCK-NGLOWOIESA-N. The full InChI is InChI=1S/C27H30FNO3/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/h4-11,15-18,23-24,30H,12-14H2,1-3H3/b10-9+/t16-,17+,18+,23?,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]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one?
(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one has a molecular weight of 435.54 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 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]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one is sourced from PubChem (CID 71161869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).