methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate

C26H34O5S — CID 54202271

IUPACmethyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate
SMILESCOC(=O)C(CCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(C)O)c1ccc2ccccc2c1
InChIInChI=1S/C26H34O5S/c1-17(27)16-32-25-22(23(28)15-24(25)29)11-5-3-4-10-21(26(30)31-2)20-13-12-18-8-6-7-9-19(18)14-20/h6-9,12-14,17,21-22,24-25,27,29H,3-5,10-11,15-16H2,1-2H3/t17?,21?,22-,24?,25+/m0/s1
InChIKeyPQBYOONRXNDBKA-MLNVZZRCSA-N
MW458.62 g/mol
LogP4.48
Rot. Bonds11

About methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate

methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate (PubChem CID 54202271) has the molecular formula C26H34O5S and a molecular weight of 458.62 g/mol. Its IUPAC name is methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate
PubChem CID54202271
Molecular FormulaC26H34O5S
Molecular Weight458.62 g/mol
Exact Mass458.21
IUPAC Namemethyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate
SMILESCOC(=O)C(CCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(C)O)c1ccc2ccccc2c1
InChIInChI=1S/C26H34O5S/c1-17(27)16-32-25-22(23(28)15-24(25)29)11-5-3-4-10-21(26(30)31-2)20-13-12-18-8-6-7-9-19(18)14-20/h6-9,12-14,17,21-22,24-25,27,29H,3-5,10-11,15-16H2,1-2H3/t17?,21?,22-,24?,25+/m0/s1
InChIKeyPQBYOONRXNDBKA-MLNVZZRCSA-N
XLogP4.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate with MolForge

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Related Compounds

methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate
CID 54458275
7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
CID 22802389
7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
CID 54558561
methyl (2R)-2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 177394965
methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 102072351
7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22802463
dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate
CID 101238561
methyl 2-naphthalen-2-yl-3-oxopropanoate
CID 175120157
7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 163637738
methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
CID 57302282
methyl 2-acetamido-2-naphthalen-2-ylacetate
CID 45100878
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate?
The IUPAC name of methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate (CID 54202271) is methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate.
What is the SMILES notation for methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate?
The canonical SMILES for methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate is COC(=O)C(CCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(C)O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate?
The InChIKey is PQBYOONRXNDBKA-MLNVZZRCSA-N. The full InChI is InChI=1S/C26H34O5S/c1-17(27)16-32-25-22(23(28)15-24(25)29)11-5-3-4-10-21(26(30)31-2)20-13-12-18-8-6-7-9-19(18)14-20/h6-9,12-14,17,21-22,24-25,27,29H,3-5,10-11,15-16H2,1-2H3/t17?,21?,22-,24?,25+/m0/s1.
What are the key properties of methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate?
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate has a molecular weight of 458.62 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate is sourced from PubChem (CID 54202271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).