methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate

C24H40O6S — CID 22883790

IUPACmethyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,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)=C(OC(C)=O)C[C@H]1O
InChIInChI=1S/C24H40O6S/c1-5-6-10-17(2)15-19(26)12-13-20-21(27)16-22(30-18(3)25)24(20)31-14-9-7-8-11-23(28)29-4/h12-13,17,19-21,26-27H,5-11,14-16H2,1-4H3/b13-12+/t17-,19-,20+,21-/m1/s1
InChIKeyCHJVAUUYBQMIAD-LOXYIIBSSA-N
MW456.65 g/mol
LogP4.74
Rot. Bonds15

About methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate

methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (PubChem CID 22883790) has the molecular formula C24H40O6S and a molecular weight of 456.65 g/mol. Its IUPAC name is methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
PubChem CID22883790
Molecular FormulaC24H40O6S
Molecular Weight456.65 g/mol
Exact Mass456.25
IUPAC Namemethyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,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)=C(OC(C)=O)C[C@H]1O
InChIInChI=1S/C24H40O6S/c1-5-6-10-17(2)15-19(26)12-13-20-21(27)16-22(30-18(3)25)24(20)31-14-9-7-8-11-23(28)29-4/h12-13,17,19-21,26-27H,5-11,14-16H2,1-4H3/b13-12+/t17-,19-,20+,21-/m1/s1
InChIKeyCHJVAUUYBQMIAD-LOXYIIBSSA-N
XLogP4.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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 (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 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 57037234
methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate
CID 22883808
6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-propanoyloxycyclopenten-1-yl]sulfanylhexanoic acid
CID 22883761
methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate
CID 6439638
6-[(4R,5S)-2-but-2-enoyloxy-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
CID 56981433
6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
CID 22883752
6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid
CID 22883762
6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
CID 22883775

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (CID 22883790) is methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,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)=C(OC(C)=O)C[C@H]1O.
What is the InChIKey of methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The InChIKey is CHJVAUUYBQMIAD-LOXYIIBSSA-N. The full InChI is InChI=1S/C24H40O6S/c1-5-6-10-17(2)15-19(26)12-13-20-21(27)16-22(30-18(3)25)24(20)31-14-9-7-8-11-23(28)29-4/h12-13,17,19-21,26-27H,5-11,14-16H2,1-4H3/b13-12+/t17-,19-,20+,21-/m1/s1.
What are the key properties of methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate has a molecular weight of 456.65 g/mol, XLogP of 4.74, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate is sourced from PubChem (CID 22883790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).