6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid

C20H29ClO6S — CID 57072215

IUPAC6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid
SMILESO=C(O)CCCCCC1C(O)CC(O)C1SCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C20H29ClO6S/c21-13-5-4-6-15(9-13)27-11-14(22)12-28-20-16(17(23)10-18(20)24)7-2-1-3-8-19(25)26/h4-6,9,14,16-18,20,22-24H,1-3,7-8,10-12H2,(H,25,26)
InChIKeyUPFSUUDGVQWXKS-UHFFFAOYSA-N
MW432.97 g/mol
LogP2.96
Rot. Bonds12

About 6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid

6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid (PubChem CID 57072215) has the molecular formula C20H29ClO6S and a molecular weight of 432.97 g/mol. Its IUPAC name is 6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid
PubChem CID57072215
Molecular FormulaC20H29ClO6S
Molecular Weight432.97 g/mol
Exact Mass432.14
IUPAC Name6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid
SMILESO=C(O)CCCCCC1C(O)CC(O)C1SCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C20H29ClO6S/c21-13-5-4-6-15(9-13)27-11-14(22)12-28-20-16(17(23)10-18(20)24)7-2-1-3-8-19(25)26/h4-6,9,14,16-18,20,22-24H,1-3,7-8,10-12H2,(H,25,26)
InChIKeyUPFSUUDGVQWXKS-UHFFFAOYSA-N
XLogP2.96
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid with MolForge

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Related Compounds

(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6438715
7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide
CID 58090963
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22802463
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate
CID 59294067
1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid
CID 177175760
7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 91238946
(4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol
CID 59930514
(2Z,5E)-7-[(2R)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hepta-2,5-dienoic acid
CID 6435211
8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide
CID 91560794

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid?
The IUPAC name of 6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid (CID 57072215) is 6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid.
What is the SMILES notation for 6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid?
The canonical SMILES for 6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid is O=C(O)CCCCCC1C(O)CC(O)C1SCC(O)COc1cccc(Cl)c1.
What is the InChIKey of 6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid?
The InChIKey is UPFSUUDGVQWXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO6S/c21-13-5-4-6-15(9-13)27-11-14(22)12-28-20-16(17(23)10-18(20)24)7-2-1-3-8-19(25)26/h4-6,9,14,16-18,20,22-24H,1-3,7-8,10-12H2,(H,25,26).
What are the key properties of 6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid?
6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid has a molecular weight of 432.97 g/mol, XLogP of 2.96, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid is sourced from PubChem (CID 57072215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).