7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid

C25H32O5S — CID 22802389

IUPAC7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
SMILESCC(O)(CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C25H32O5S/c1-25(30,19-13-12-17-8-6-7-9-18(17)14-19)16-31-24-20(21(26)15-22(24)27)10-4-2-3-5-11-23(28)29/h6-9,12-14,20,22,24,27,30H,2-5,10-11,15-16H2,1H3,(H,28,29)/t20-,22?,24+,25?/m0/s1
InChIKeySBTXZJXCDHIQBS-AIKDJIOISA-N
MW444.59 g/mol
LogP4.52
Rot. Bonds11

About 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid

7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid (PubChem CID 22802389) has the molecular formula C25H32O5S and a molecular weight of 444.59 g/mol. Its IUPAC name is 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
PubChem CID22802389
Molecular FormulaC25H32O5S
Molecular Weight444.59 g/mol
Exact Mass444.20
IUPAC Name7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
SMILESCC(O)(CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C25H32O5S/c1-25(30,19-13-12-17-8-6-7-9-18(17)14-19)16-31-24-20(21(26)15-22(24)27)10-4-2-3-5-11-23(28)29/h6-9,12-14,20,22,24,27,30H,2-5,10-11,15-16H2,1H3,(H,28,29)/t20-,22?,24+,25?/m0/s1
InChIKeySBTXZJXCDHIQBS-AIKDJIOISA-N
XLogP4.52
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 54.52
H-Bond Donors ≤ 53
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-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid (CID 22802389) is 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid is CC(O)(CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid?
The InChIKey is SBTXZJXCDHIQBS-AIKDJIOISA-N. The full InChI is InChI=1S/C25H32O5S/c1-25(30,19-13-12-17-8-6-7-9-18(17)14-19)16-31-24-20(21(26)15-22(24)27)10-4-2-3-5-11-23(28)29/h6-9,12-14,20,22,24,27,30H,2-5,10-11,15-16H2,1H3,(H,28,29)/t20-,22?,24+,25?/m0/s1.
What are the key properties of 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid has a molecular weight of 444.59 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22802389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).