methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate

C23H38O7S — CID 22883808

IUPACmethyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC(=O)OC1=C(SCCCCCC(=O)OC)[C@@H](/C=C/[C@@H](O)CCOCC)[C@H](O)C1
InChIInChI=1S/C23H38O7S/c1-4-9-22(27)30-20-16-19(25)18(12-11-17(24)13-14-29-5-2)23(20)31-15-8-6-7-10-21(26)28-3/h11-12,17-19,24-25H,4-10,13-16H2,1-3H3/b12-11+/t17-,18+,19-/m1/s1
InChIKeyRIRXPZNLQKTYQP-OOYHNUBKSA-N
MW458.62 g/mol
LogP3.73
Rot. Bonds16

About methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate

methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate (PubChem CID 22883808) has the molecular formula C23H38O7S and a molecular weight of 458.62 g/mol. Its IUPAC name is methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate
PubChem CID22883808
Molecular FormulaC23H38O7S
Molecular Weight458.62 g/mol
Exact Mass458.23
IUPAC Namemethyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC(=O)OC1=C(SCCCCCC(=O)OC)[C@@H](/C=C/[C@@H](O)CCOCC)[C@H](O)C1
InChIInChI=1S/C23H38O7S/c1-4-9-22(27)30-20-16-19(25)18(12-11-17(24)13-14-29-5-2)23(20)31-15-8-6-7-10-21(26)28-3/h11-12,17-19,24-25H,4-10,13-16H2,1-3H3/b12-11+/t17-,18+,19-/m1/s1
InChIKeyRIRXPZNLQKTYQP-OOYHNUBKSA-N
XLogP3.73
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate with MolForge

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Related Compounds

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)-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-propanoyloxycyclopenten-1-yl]sulfanylhexanoic acid
CID 22883761
methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]sulfanylhexanoate
CID 57076164
6-[(4R,5S)-2-but-2-enoyloxy-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
CID 56981433
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)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 67643909
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-hydroxy-5-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
CID 22883748
methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 57037234

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate (CID 22883808) is methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate is CCCC(=O)OC1=C(SCCCCCC(=O)OC)[C@@H](/C=C/[C@@H](O)CCOCC)[C@H](O)C1.
What is the InChIKey of methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate?
The InChIKey is RIRXPZNLQKTYQP-OOYHNUBKSA-N. The full InChI is InChI=1S/C23H38O7S/c1-4-9-22(27)30-20-16-19(25)18(12-11-17(24)13-14-29-5-2)23(20)31-15-8-6-7-10-21(26)28-3/h11-12,17-19,24-25H,4-10,13-16H2,1-3H3/b12-11+/t17-,18+,19-/m1/s1.
What are the key properties of methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate?
methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate has a molecular weight of 458.62 g/mol, XLogP of 3.73, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate is sourced from PubChem (CID 22883808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).