methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate

C24H40O6S — CID 15867813

IUPACmethyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate
SMILESCCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(C(=O)OC)C[C@H]1O
InChIInChI=1S/C24H40O6S/c1-5-6-10-17(2)15-18(25)12-13-19-21(26)16-20(24(28)30-4)23(19)31-14-9-7-8-11-22(27)29-3/h12-13,17-19,21,25-26H,5-11,14-16H2,1-4H3/b13-12+/t17-,18-,19+,21-/m1/s1
InChIKeyDMXFZUYHLKIUPC-RGPACTJTSA-N
MW456.65 g/mol
LogP4.39
Rot. Bonds15

About methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate

methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate (PubChem CID 15867813) has the molecular formula C24H40O6S and a molecular weight of 456.65 g/mol. Its IUPAC name is methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate
PubChem CID15867813
Molecular FormulaC24H40O6S
Molecular Weight456.65 g/mol
Exact Mass456.25
IUPAC Namemethyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate
SMILESCCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(C(=O)OC)C[C@H]1O
InChIInChI=1S/C24H40O6S/c1-5-6-10-17(2)15-18(25)12-13-19-21(26)16-20(24(28)30-4)23(19)31-14-9-7-8-11-22(27)29-3/h12-13,17-19,21,25-26H,5-11,14-16H2,1-4H3/b13-12+/t17-,18-,19+,21-/m1/s1
InChIKeyDMXFZUYHLKIUPC-RGPACTJTSA-N
XLogP4.39
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 ≤ 54.39
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 (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate 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)-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
methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 57037234
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-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate
CID 6439638
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
7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57017903
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
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)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid
CID 22883762

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate?
The IUPAC name of 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) is methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate is CCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(C(=O)OC)C[C@H]1O.
What is the InChIKey of methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate?
The InChIKey is DMXFZUYHLKIUPC-RGPACTJTSA-N. The full InChI is InChI=1S/C24H40O6S/c1-5-6-10-17(2)15-18(25)12-13-19-21(26)16-20(24(28)30-4)23(19)31-14-9-7-8-11-22(27)29-3/h12-13,17-19,21,25-26H,5-11,14-16H2,1-4H3/b13-12+/t17-,18-,19+,21-/m1/s1.
What are the key properties of methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate?
methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate has a molecular weight of 456.65 g/mol, XLogP of 4.39, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate is sourced from PubChem (CID 15867813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).