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

C18H32O6S — CID 22802400

IUPAC7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCOCC(C)(O)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C18H32O6S/c1-3-24-11-18(2,23)12-25-17-13(14(19)10-15(17)20)8-6-4-5-7-9-16(21)22/h13,15,17,20,23H,3-12H2,1-2H3,(H,21,22)/t13-,15?,17+,18?/m0/s1
InChIKeyMRVAUCCMAUTCHW-JRMFLYLOSA-N
MW376.52 g/mol
LogP2.25
Rot. Bonds13

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

7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 22802400) has the molecular formula C18H32O6S and a molecular weight of 376.52 g/mol. Its IUPAC name is 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID22802400
Molecular FormulaC18H32O6S
Molecular Weight376.52 g/mol
Exact Mass376.19
IUPAC Name7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCOCC(C)(O)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C18H32O6S/c1-3-24-11-18(2,23)12-25-17-13(14(19)10-15(17)20)8-6-4-5-7-9-16(21)22/h13,15,17,20,23H,3-12H2,1-2H3,(H,21,22)/t13-,15?,17+,18?/m0/s1
InChIKeyMRVAUCCMAUTCHW-JRMFLYLOSA-N
XLogP2.25
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 22802400) is 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid is CCOCC(C)(O)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is MRVAUCCMAUTCHW-JRMFLYLOSA-N. The full InChI is InChI=1S/C18H32O6S/c1-3-24-11-18(2,23)12-25-17-13(14(19)10-15(17)20)8-6-4-5-7-9-16(21)22/h13,15,17,20,23H,3-12H2,1-2H3,(H,21,22)/t13-,15?,17+,18?/m0/s1.
What are the key properties of 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 376.52 g/mol, XLogP of 2.25, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22802400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).