7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C22H33ClO5S — CID 10670992

IUPAC7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H33ClO5S/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h5-7,12,16,18-21,24-26H,1-4,8-11,13-14H2,(H,27,28)/t16?,18-,19-,20+,21-/m1/s1
InChIKeyPBLCPPVPUGIVDL-HOPUUNBDSA-N
MW445.02 g/mol
LogP4.36
Rot. Bonds13

About 7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 10670992) has the molecular formula C22H33ClO5S and a molecular weight of 445.02 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID10670992
Molecular FormulaC22H33ClO5S
Molecular Weight445.02 g/mol
Exact Mass444.17
IUPAC Name7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H33ClO5S/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h5-7,12,16,18-21,24-26H,1-4,8-11,13-14H2,(H,27,28)/t16?,18-,19-,20+,21-/m1/s1
InChIKeyPBLCPPVPUGIVDL-HOPUUNBDSA-N
XLogP4.36
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.02
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 10670992) is 7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(Cl)c2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is PBLCPPVPUGIVDL-HOPUUNBDSA-N. The full InChI is InChI=1S/C22H33ClO5S/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h5-7,12,16,18-21,24-26H,1-4,8-11,13-14H2,(H,27,28)/t16?,18-,19-,20+,21-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 445.02 g/mol, XLogP of 4.36, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 10670992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).