methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate

C22H27FO4 — CID 54261777

IUPACmethyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)CC(O)CC(O)C=CC1=C(c2ccc(F)cc2)CC2CCC1C2
InChIInChI=1S/C22H27FO4/c1-27-22(26)13-19(25)12-18(24)8-9-20-16-3-2-14(10-16)11-21(20)15-4-6-17(23)7-5-15/h4-9,14,16,18-19,24-25H,2-3,10-13H2,1H3
InChIKeyREAJKOYMVSOIEY-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.63
Rot. Bonds7

About methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate

methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 54261777) has the molecular formula C22H27FO4 and a molecular weight of 374.45 g/mol. Its IUPAC name is methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namemethyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate
PubChem CID54261777
Molecular FormulaC22H27FO4
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Namemethyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)CC(O)CC(O)C=CC1=C(c2ccc(F)cc2)CC2CCC1C2
InChIInChI=1S/C22H27FO4/c1-27-22(26)13-19(25)12-18(24)8-9-20-16-3-2-14(10-16)11-21(20)15-4-6-17(23)7-5-15/h4-9,14,16,18-19,24-25H,2-3,10-13H2,1H3
InChIKeyREAJKOYMVSOIEY-UHFFFAOYSA-N
XLogP3.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate with MolForge

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Related Compounds

sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 23712445
CP-83101
CID 6438614
sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate
CID 23712447
sodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]phenyl]-3,5-dihydroxyhept-6-enoate
CID 45273422
methyl (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 13476232
methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 134919075
[(2R,3S,4S)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-5-methoxy-4-methyl-5-oxopentyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 134945031
methyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate
CID 162398723
methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate
CID 162398862
methyl (5S)-5-[6-[(E,3S,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate
CID 162399016
methyl (5R)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate
CID 162399022
trans-ethyl (1S,2S,3E)-3-[(2-fluorophenyl)methylidene]-2-hydroxycyclopentane-1-carboxylate
CID 168307465

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate (CID 54261777) is methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate is COC(=O)CC(O)CC(O)C=CC1=C(c2ccc(F)cc2)CC2CCC1C2.
What is the InChIKey of methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is REAJKOYMVSOIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO4/c1-27-22(26)13-19(25)12-18(24)8-9-20-16-3-2-14(10-16)11-21(20)15-4-6-17(23)7-5-15/h4-9,14,16,18-19,24-25H,2-3,10-13H2,1H3.
What are the key properties of methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate?
methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 374.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 54261777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).