methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate

C22H38O4S — CID 57037234

IUPACmethyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@H](O)C=C[C@@H]1C(SCCCCCC(=O)OC)=CC[C@H]1O
InChIInChI=1S/C22H38O4S/c1-4-5-9-17(2)16-18(23)11-12-19-20(24)13-14-21(19)27-15-8-6-7-10-22(25)26-3/h11-12,14,17-20,23-24H,4-10,13,15-16H2,1-3H3/t17-,18-,19+,20-/m1/s1
InChIKeyQAZIEBNFJZWFTH-YSTOQKLRSA-N
MW398.61 g/mol
LogP4.85
Rot. Bonds14

About methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate

methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (PubChem CID 57037234) has the molecular formula C22H38O4S and a molecular weight of 398.61 g/mol. Its IUPAC name is methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
PubChem CID57037234
Molecular FormulaC22H38O4S
Molecular Weight398.61 g/mol
Exact Mass398.25
IUPAC Namemethyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@H](O)C=C[C@@H]1C(SCCCCCC(=O)OC)=CC[C@H]1O
InChIInChI=1S/C22H38O4S/c1-4-5-9-17(2)16-18(23)11-12-19-20(24)13-14-21(19)27-15-8-6-7-10-22(25)26-3/h11-12,14,17-20,23-24H,4-10,13,15-16H2,1-3H3/t17-,18-,19+,20-/m1/s1
InChIKeyQAZIEBNFJZWFTH-YSTOQKLRSA-N
XLogP4.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]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 (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
6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
CID 18395431
methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate
CID 6439638
methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate
CID 22883829
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 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate
CID 22883808
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 70575163
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 57117997
7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57017903

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (CID 57037234) is methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate is CCCC[C@@H](C)C[C@H](O)C=C[C@@H]1C(SCCCCCC(=O)OC)=CC[C@H]1O.
What is the InChIKey of methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The InChIKey is QAZIEBNFJZWFTH-YSTOQKLRSA-N. The full InChI is InChI=1S/C22H38O4S/c1-4-5-9-17(2)16-18(23)11-12-19-20(24)13-14-21(19)27-15-8-6-7-10-22(25)26-3/h11-12,14,17-20,23-24H,4-10,13,15-16H2,1-3H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate has a molecular weight of 398.61 g/mol, XLogP of 4.85, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate is sourced from PubChem (CID 57037234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).