(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

C25H28FNO3 — CID 91045628

IUPAC(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
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(CO)C[C@@H]1C
InChIInChI=1S/C25H28FNO3/c1-15-12-25(14-28)23(17(3)30-24(25)29)22(16(15)2)10-9-21-8-7-19(13-27-21)18-5-4-6-20(26)11-18/h4-11,13,15-17,22-23,28H,12,14H2,1-3H3/t15-,16+,17+,22-,23-,25-/m0/s1
InChIKeyLSOSBGWTEDFRHK-JONBELQPSA-N
MW409.50 g/mol
LogP4.73
Rot. Bonds4

About (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

(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 (PubChem CID 91045628) has the molecular formula C25H28FNO3 and a molecular weight of 409.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91045628
Molecular FormulaC25H28FNO3
Molecular Weight409.50 g/mol
Exact Mass409.21
IUPAC Name(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
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(CO)C[C@@H]1C
InChIInChI=1S/C25H28FNO3/c1-15-12-25(14-28)23(17(3)30-24(25)29)22(16(15)2)10-9-21-8-7-19(13-27-21)18-5-4-6-20(26)11-18/h4-11,13,15-17,22-23,28H,12,14H2,1-3H3/t15-,16+,17+,22-,23-,25-/m0/s1
InChIKeyLSOSBGWTEDFRHK-JONBELQPSA-N
XLogP4.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
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
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,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
(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
(3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
CID 10177618
(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 70687427
2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90947218
(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
(1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one
CID 163737618
(3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 59110457

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@H](C=Cc2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(CO)C[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is LSOSBGWTEDFRHK-JONBELQPSA-N. The full InChI is InChI=1S/C25H28FNO3/c1-15-12-25(14-28)23(17(3)30-24(25)29)22(16(15)2)10-9-21-8-7-19(13-27-21)18-5-4-6-20(26)11-18/h4-11,13,15-17,22-23,28H,12,14H2,1-3H3/t15-,16+,17+,22-,23-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.50 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91045628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).