5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid

C20H33ClO4S — CID 11441096

IUPAC5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid
SMILESO=C(O)CCCCSC[C@@H]1[C@@H](/C=C/[C@@H](O)C2CCCCC2)[C@H](O)C[C@@H]1Cl
InChIInChI=1S/C20H33ClO4S/c21-17-12-19(23)15(9-10-18(22)14-6-2-1-3-7-14)16(17)13-26-11-5-4-8-20(24)25/h9-10,14-19,22-23H,1-8,11-13H2,(H,24,25)/b10-9+/t15-,16-,17+,18-,19-/m1/s1
InChIKeySCCFSEHQJDMKGM-UZFGRETFSA-N
MW405.00 g/mol
LogP4.08
Rot. Bonds10

About 5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid

5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid (PubChem CID 11441096) has the molecular formula C20H33ClO4S and a molecular weight of 405.00 g/mol. Its IUPAC name is 5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid
PubChem CID11441096
Molecular FormulaC20H33ClO4S
Molecular Weight405.00 g/mol
Exact Mass404.18
IUPAC Name5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid
SMILESO=C(O)CCCCSC[C@@H]1[C@@H](/C=C/[C@@H](O)C2CCCCC2)[C@H](O)C[C@@H]1Cl
InChIInChI=1S/C20H33ClO4S/c21-17-12-19(23)15(9-10-18(22)14-6-2-1-3-7-14)16(17)13-26-11-5-4-8-20(24)25/h9-10,14-19,22-23H,1-8,11-13H2,(H,24,25)/b10-9+/t15-,16-,17+,18-,19-/m1/s1
InChIKeySCCFSEHQJDMKGM-UZFGRETFSA-N
XLogP4.08
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.00
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54065316
7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67018006
7-[(1R,2R,3R,5S)-2-[(Z,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 125183255
(5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 70426746
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70433900
5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid
CID 139636328
2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cycloheptyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enyl]sulfanylacetic acid
CID 70454885
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]cyclopentyl]hept-5-enoic acid
CID 71449046
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid?
The IUPAC name of 5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid (CID 11441096) is 5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid.
What is the SMILES notation for 5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid?
The canonical SMILES for 5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid is O=C(O)CCCCSC[C@@H]1[C@@H](/C=C/[C@@H](O)C2CCCCC2)[C@H](O)C[C@@H]1Cl.
What is the InChIKey of 5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid?
The InChIKey is SCCFSEHQJDMKGM-UZFGRETFSA-N. The full InChI is InChI=1S/C20H33ClO4S/c21-17-12-19(23)15(9-10-18(22)14-6-2-1-3-7-14)16(17)13-26-11-5-4-8-20(24)25/h9-10,14-19,22-23H,1-8,11-13H2,(H,24,25)/b10-9+/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of 5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid?
5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid has a molecular weight of 405.00 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid is sourced from PubChem (CID 11441096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).