[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate

C23H38O5 — CID 70567181

IUPAC[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate
SMILESCCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCOC(C)=O
InChIInChI=1S/C23H38O5/c1-4-5-10-14-23(3,27)15-13-20-19(21(25)17-22(20)26)12-9-7-6-8-11-16-28-18(2)24/h7,9,13,15,19-20,22,26-27H,4-6,8,10-12,14,16-17H2,1-3H3/b9-7-,15-13+/t19-,20-,22-,23+/m1/s1
InChIKeyMXPDXHHSPKIUGT-CMBVVVJPSA-N
MW394.55 g/mol
LogP4.12
Rot. Bonds13

About [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate

[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate (PubChem CID 70567181) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate.

Molecular Properties

Compound Name[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate
PubChem CID70567181
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate
SMILESCCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCOC(C)=O
InChIInChI=1S/C23H38O5/c1-4-5-10-14-23(3,27)15-13-20-19(21(25)17-22(20)26)12-9-7-6-8-11-16-28-18(2)24/h7,9,13,15,19-20,22,26-27H,4-6,8,10-12,14,16-17H2,1-3H3/b9-7-,15-13+/t19-,20-,22-,23+/m1/s1
InChIKeyMXPDXHHSPKIUGT-CMBVVVJPSA-N
XLogP4.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.12
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 [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate
CID 70567847
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate
CID 70569021
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 54240635
7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate
CID 70567530
(E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70610015
[(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate
CID 70566790
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate
CID 70566710
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
(2R,3R,4R)-3-(4-cyclopropyl-4-hydroxydec-1-enyl)-4-hydroxy-2-(7-hydroxyhept-2-enyl)cyclopentan-1-one
CID 57089272
4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
CID 57100557

Frequently Asked Questions

What is the IUPAC name of [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate?
The IUPAC name of [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate (CID 70567181) is [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate.
What is the SMILES notation for [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate?
The canonical SMILES for [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate is CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCOC(C)=O.
What is the InChIKey of [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate?
The InChIKey is MXPDXHHSPKIUGT-CMBVVVJPSA-N. The full InChI is InChI=1S/C23H38O5/c1-4-5-10-14-23(3,27)15-13-20-19(21(25)17-22(20)26)12-9-7-6-8-11-16-28-18(2)24/h7,9,13,15,19-20,22,26-27H,4-6,8,10-12,14,16-17H2,1-3H3/b9-7-,15-13+/t19-,20-,22-,23+/m1/s1.
What are the key properties of [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate?
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate has a molecular weight of 394.55 g/mol, XLogP of 4.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate is sourced from PubChem (CID 70567181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).