methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate

C22H38O5S — CID 6439638

IUPACmethyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate
SMILESCCCC[C@@H](C)CC(O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)OC
InChIInChI=1S/C22H38O5S/c1-4-5-9-16(2)14-17(23)11-12-18-19(24)15-20(25)22(18)28-13-8-6-7-10-21(26)27-3/h11-12,16-19,22-24H,4-10,13-15H2,1-3H3/b12-11+/t16-,17?,18+,19-,22-/m1/s1
InChIKeyKMYUINCCFSNYPC-VPTZPLTNSA-N
MW414.61 g/mol
LogP3.90
Rot. Bonds14

About methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate

methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate (PubChem CID 6439638) has the molecular formula C22H38O5S and a molecular weight of 414.61 g/mol. Its IUPAC name is methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate
PubChem CID6439638
Molecular FormulaC22H38O5S
Molecular Weight414.61 g/mol
Exact Mass414.24
IUPAC Namemethyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate
SMILESCCCC[C@@H](C)CC(O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)OC
InChIInChI=1S/C22H38O5S/c1-4-5-9-16(2)14-17(23)11-12-18-19(24)15-20(25)22(18)28-13-8-6-7-10-21(26)27-3/h11-12,16-19,22-24H,4-10,13-15H2,1-3H3/b12-11+/t16-,17?,18+,19-,22-/m1/s1
InChIKeyKMYUINCCFSNYPC-VPTZPLTNSA-N
XLogP3.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate
CID 57076164
methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 57037234
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 21038434
methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate
CID 15867813
methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 22883790
methyl 6-[(4R,5S)-2-(2,2-dimethylpropanoyloxy)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 22883801
(2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one
CID 173161421
methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 12832970
methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentylamino]propanoate
CID 91003973
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 69338054
methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 10238167

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate (CID 6439638) is methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate is CCCC[C@@H](C)CC(O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)OC.
What is the InChIKey of methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate?
The InChIKey is KMYUINCCFSNYPC-VPTZPLTNSA-N. The full InChI is InChI=1S/C22H38O5S/c1-4-5-9-16(2)14-17(23)11-12-18-19(24)15-20(25)22(18)28-13-8-6-7-10-21(26)27-3/h11-12,16-19,22-24H,4-10,13-15H2,1-3H3/b12-11+/t16-,17?,18+,19-,22-/m1/s1.
What are the key properties of methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate?
methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate has a molecular weight of 414.61 g/mol, XLogP of 3.90, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate is sourced from PubChem (CID 6439638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).