(2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid

C29H31FO4 — CID 135189423

IUPAC(2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid
SMILESC=C/C(=C\C(=C/C)O[C@@H]1CCc2cc(-c3cc(O)ccc3F)ccc21)[C@H](C1CC1)[C@H](C)C(=O)O
InChIInChI=1S/C29H31FO4/c1-4-18(28(19-6-7-19)17(3)29(32)33)15-23(5-2)34-27-13-9-20-14-21(8-11-24(20)27)25-16-22(31)10-12-26(25)30/h4-5,8,10-12,14-17,19,27-28,31H,1,6-7,9,13H2,2-3H3,(H,32,33)/b18-15+,23-5+/t17-,27+,28+/m0/s1
InChIKeyHNFZBSLSGZAUDO-ZPJIELTCSA-N
MW462.56 g/mol
LogP6.97
Rot. Bonds9

About (2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid

(2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid (PubChem CID 135189423) has the molecular formula C29H31FO4 and a molecular weight of 462.56 g/mol. Its IUPAC name is (2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid.

Molecular Properties

Compound Name(2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid
PubChem CID135189423
Molecular FormulaC29H31FO4
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name(2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid
SMILESC=C/C(=C\C(=C/C)O[C@@H]1CCc2cc(-c3cc(O)ccc3F)ccc21)[C@H](C1CC1)[C@H](C)C(=O)O
InChIInChI=1S/C29H31FO4/c1-4-18(28(19-6-7-19)17(3)29(32)33)15-23(5-2)34-27-13-9-20-14-21(8-11-24(20)27)25-16-22(31)10-12-26(25)30/h4-5,8,10-12,14-17,19,27-28,31H,1,6-7,9,13H2,2-3H3,(H,32,33)/b18-15+,23-5+/t17-,27+,28+/m0/s1
InChIKeyHNFZBSLSGZAUDO-ZPJIELTCSA-N
XLogP6.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid?
The IUPAC name of (2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid (CID 135189423) is (2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid.
What is the SMILES notation for (2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid?
The canonical SMILES for (2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid is C=C/C(=C\C(=C/C)O[C@@H]1CCc2cc(-c3cc(O)ccc3F)ccc21)[C@H](C1CC1)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid?
The InChIKey is HNFZBSLSGZAUDO-ZPJIELTCSA-N. The full InChI is InChI=1S/C29H31FO4/c1-4-18(28(19-6-7-19)17(3)29(32)33)15-23(5-2)34-27-13-9-20-14-21(8-11-24(20)27)25-16-22(31)10-12-26(25)30/h4-5,8,10-12,14-17,19,27-28,31H,1,6-7,9,13H2,2-3H3,(H,32,33)/b18-15+,23-5+/t17-,27+,28+/m0/s1.
What are the key properties of (2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid?
(2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid has a molecular weight of 462.56 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4E,6E)-3-cyclopropyl-4-ethenyl-6-[[(1R)-5-(2-fluoro-5-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylocta-4,6-dienoic acid is sourced from PubChem (CID 135189423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).