7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid

C26H35FO5 — CID 142015667

IUPAC7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(CCC(O)c2ccc3ccccc3c2F)[C@H](CO)C[C@@H]1O
InChIInChI=1S/C26H35FO5/c27-26-20-8-6-5-7-17(20)11-12-22(26)23(29)14-13-19-18(16-28)15-24(30)21(19)9-3-1-2-4-10-25(31)32/h5-8,11-12,18-19,21,23-24,28-30H,1-4,9-10,13-16H2,(H,31,32)/t18-,19?,21+,23?,24-/m0/s1
InChIKeyNCMJRDLAFDMMFT-KPAJEBQJSA-N
MW446.56 g/mol
LogP4.82
Rot. Bonds12

About 7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid

7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid (PubChem CID 142015667) has the molecular formula C26H35FO5 and a molecular weight of 446.56 g/mol. Its IUPAC name is 7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid
PubChem CID142015667
Molecular FormulaC26H35FO5
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(CCC(O)c2ccc3ccccc3c2F)[C@H](CO)C[C@@H]1O
InChIInChI=1S/C26H35FO5/c27-26-20-8-6-5-7-17(20)11-12-22(26)23(29)14-13-19-18(16-28)15-24(30)21(19)9-3-1-2-4-10-25(31)32/h5-8,11-12,18-19,21,23-24,28-30H,1-4,9-10,13-16H2,(H,31,32)/t18-,19?,21+,23?,24-/m0/s1
InChIKeyNCMJRDLAFDMMFT-KPAJEBQJSA-N
XLogP4.82
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid
CID 70954434
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 154531014
7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 21132776
7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid
CID 70853038
7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 126625980
7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 70853074
7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid
CID 142015677
7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 159222651
7-[(1R,3R,5S)-2-[4-(3-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 71057191
7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 22811918
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 45381998

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid (CID 142015667) is 7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1C(CCC(O)c2ccc3ccccc3c2F)[C@H](CO)C[C@@H]1O.
What is the InChIKey of 7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid?
The InChIKey is NCMJRDLAFDMMFT-KPAJEBQJSA-N. The full InChI is InChI=1S/C26H35FO5/c27-26-20-8-6-5-7-17(20)11-12-22(26)23(29)14-13-19-18(16-28)15-24(30)21(19)9-3-1-2-4-10-25(31)32/h5-8,11-12,18-19,21,23-24,28-30H,1-4,9-10,13-16H2,(H,31,32)/t18-,19?,21+,23?,24-/m0/s1.
What are the key properties of 7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid?
7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid has a molecular weight of 446.56 g/mol, XLogP of 4.82, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid is sourced from PubChem (CID 142015667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).