ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate

C28H31FO5 — CID 6918165

IUPACethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCCOC(=O)C[C@H](O)C[C@H](O)/C=C/C1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2
InChIInChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m1/s1
InChIKeyZADJRRFMOOACHL-WRBWEIJPSA-N
MW466.55 g/mol
LogP4.95
Rot. Bonds8

About ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate

ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 6918165) has the molecular formula C28H31FO5 and a molecular weight of 466.55 g/mol. Its IUPAC name is ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Nameethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID6918165
Molecular FormulaC28H31FO5
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Nameethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCCOC(=O)C[C@H](O)C[C@H](O)/C=C/C1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2
InChIInChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m1/s1
InChIKeyZADJRRFMOOACHL-WRBWEIJPSA-N
XLogP4.95
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 56995122
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate
CID 14677873
ethyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 46856303
ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane
CID 161429651
propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate
CID 59893867
ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 91546600
ethyl (3R,5S)-7-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 91215914
ethyl (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoate
CID 15232820
ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate
CID 69239724
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932
(E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid
CID 19887526

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate (CID 6918165) is ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate is CCOC(=O)C[C@H](O)C[C@H](O)/C=C/C1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2.
What is the InChIKey of ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is ZADJRRFMOOACHL-WRBWEIJPSA-N. The full InChI is InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m1/s1.
What are the key properties of ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate?
ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 466.55 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 6918165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).