methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate

C23H40O5 — CID 90883810

IUPACmethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H40O5/c1-4-5-10-15-23(2,27)16-11-13-19-18(20(24)17-21(19)25)12-8-6-7-9-14-22(26)28-3/h11,13,18-19,21,25,27H,4-10,12,14-17H2,1-3H3/t18-,19-,21-,23?/m1/s1
InChIKeyWMGFYPYLKLWGQU-HILGFLMZSA-N
MW396.57 g/mol
LogP4.34
Rot. Bonds14

About methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate (PubChem CID 90883810) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
PubChem CID90883810
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Namemethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H40O5/c1-4-5-10-15-23(2,27)16-11-13-19-18(20(24)17-21(19)25)12-8-6-7-9-14-22(26)28-3/h11,13,18-19,21,25,27H,4-10,12,14-17H2,1-3H3/t18-,19-,21-,23?/m1/s1
InChIKeyWMGFYPYLKLWGQU-HILGFLMZSA-N
XLogP4.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.34
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 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
CID 76959920
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
CID 67856180
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 5311413
sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 24847780
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate
CID 10451829
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate (CID 90883810) is methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate is CCCCCC(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is WMGFYPYLKLWGQU-HILGFLMZSA-N. The full InChI is InChI=1S/C23H40O5/c1-4-5-10-15-23(2,27)16-11-13-19-18(20(24)17-21(19)25)12-8-6-7-9-14-22(26)28-3/h11,13,18-19,21,25,27H,4-10,12,14-17H2,1-3H3/t18-,19-,21-,23?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 396.57 g/mol, XLogP of 4.34, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 90883810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).