(1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate

C26H42FNO5S — CID 142089731

IUPAC(1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate
SMILESCCCCC(=O)OC(C)C.CCC[C@@H]1[C@@H](CCC(O)/C=N/c2cc(F)ccc2S)[C@H](O)C[C@@H]1O
InChIInChI=1S/C18H26FNO3S.C8H16O2/c1-2-3-13-14(17(23)9-16(13)22)6-5-12(21)10-20-15-8-11(19)4-7-18(15)24;1-4-5-6-8(9)10-7(2)3/h4,7-8,10,12-14,16-17,21-24H,2-3,5-6,9H2,1H3;7H,4-6H2,1-3H3/b20-10+;/t12?,13-,14-,16+,17-;/m1./s1
InChIKeyDAEPUCZZKDAYBS-ZFKIHNRQSA-N
MW499.69 g/mol
LogP5.24
Rot. Bonds11

About (1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate

(1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate (PubChem CID 142089731) has the molecular formula C26H42FNO5S and a molecular weight of 499.69 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate.

Molecular Properties

Compound Name(1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate
PubChem CID142089731
Molecular FormulaC26H42FNO5S
Molecular Weight499.69 g/mol
Exact Mass499.28
IUPAC Name(1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate
SMILESCCCCC(=O)OC(C)C.CCC[C@@H]1[C@@H](CCC(O)/C=N/c2cc(F)ccc2S)[C@H](O)C[C@@H]1O
InChIInChI=1S/C18H26FNO3S.C8H16O2/c1-2-3-13-14(17(23)9-16(13)22)6-5-12(21)10-20-15-8-11(19)4-7-18(15)24;1-4-5-6-8(9)10-7(2)3/h4,7-8,10,12-14,16-17,21-24H,2-3,5-6,9H2,1H3;7H,4-6H2,1-3H3/b20-10+;/t12?,13-,14-,16+,17-;/m1./s1
InChIKeyDAEPUCZZKDAYBS-ZFKIHNRQSA-N
XLogP5.24
TPSA99.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.69
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate with MolForge

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Related Compounds

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate
CID 67721476
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate
CID 121289653
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
propan-2-yl (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
CID 91303406
propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71057180
ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 59075700
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate
CID 146794550
propan-2-yl 10-(2-hexylcyclopropyl)decanoate
CID 91692516
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 91231233

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate?
The IUPAC name of (1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate (CID 142089731) is (1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate.
What is the SMILES notation for (1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate?
The canonical SMILES for (1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate is CCCCC(=O)OC(C)C.CCC[C@@H]1[C@@H](CCC(O)/C=N/c2cc(F)ccc2S)[C@H](O)C[C@@H]1O.
What is the InChIKey of (1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate?
The InChIKey is DAEPUCZZKDAYBS-ZFKIHNRQSA-N. The full InChI is InChI=1S/C18H26FNO3S.C8H16O2/c1-2-3-13-14(17(23)9-16(13)22)6-5-12(21)10-20-15-8-11(19)4-7-18(15)24;1-4-5-6-8(9)10-7(2)3/h4,7-8,10,12-14,16-17,21-24H,2-3,5-6,9H2,1H3;7H,4-6H2,1-3H3/b20-10+;/t12?,13-,14-,16+,17-;/m1./s1.
What are the key properties of (1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate?
(1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate has a molecular weight of 499.69 g/mol, XLogP of 5.24, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-4-[4-(5-fluoro-2-sulfanylphenyl)imino-3-hydroxybutyl]-5-propylcyclopentane-1,3-diol;propan-2-yl pentanoate is sourced from PubChem (CID 142089731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).