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

C21H34O5S — CID 6439633

IUPACmethyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate
SMILESCOC(=O)CCCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)C1CCCCC1
InChIInChI=1S/C21H34O5S/c1-26-20(25)10-6-3-7-13-27-21-16(18(23)14-19(21)24)11-12-17(22)15-8-4-2-5-9-15/h11-12,15-18,21-23H,2-10,13-14H2,1H3/b12-11+/t16-,17?,18+,21+/m0/s1
InChIKeyQNKCYDKEIICCMC-RJOSLXAASA-N
MW398.57 g/mol
LogP3.27
Rot. Bonds10

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

methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate (PubChem CID 6439633) has the molecular formula C21H34O5S and a molecular weight of 398.57 g/mol. Its IUPAC name is methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate
PubChem CID6439633
Molecular FormulaC21H34O5S
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Namemethyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate
SMILESCOC(=O)CCCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)C1CCCCC1
InChIInChI=1S/C21H34O5S/c1-26-20(25)10-6-3-7-13-27-21-16(18(23)14-19(21)24)11-12-17(22)15-8-4-2-5-9-15/h11-12,15-18,21-23H,2-10,13-14H2,1H3/b12-11+/t16-,17?,18+,21+/m0/s1
InChIKeyQNKCYDKEIICCMC-RJOSLXAASA-N
XLogP3.27
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.27
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate (CID 6439633) is methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate is COC(=O)CCCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)C1CCCCC1.
What is the InChIKey of methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate?
The InChIKey is QNKCYDKEIICCMC-RJOSLXAASA-N. The full InChI is InChI=1S/C21H34O5S/c1-26-20(25)10-6-3-7-13-27-21-16(18(23)14-19(21)24)11-12-17(22)15-8-4-2-5-9-15/h11-12,15-18,21-23H,2-10,13-14H2,1H3/b12-11+/t16-,17?,18+,21+/m0/s1.
What are the key properties of methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate?
methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate has a molecular weight of 398.57 g/mol, XLogP of 3.27, 10 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)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate is sourced from PubChem (CID 6439633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).