2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate

C42H60O8 — CID 158901397

IUPAC2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate
SMILESC.CCCC/C=C\CC1C(=O)CC(O)C1COCc1ccccc1.COC(=O)CCC/C=C\CC1C(=O)CC(O)C1COCc1ccccc1
InChIInChI=1S/C21H28O5.C20H28O3.CH4/c1-25-21(24)12-8-3-2-7-11-17-18(20(23)13-19(17)22)15-26-14-16-9-5-4-6-10-16;1-2-3-4-5-9-12-17-18(20(22)13-19(17)21)15-23-14-16-10-7-6-8-11-16;/h2,4-7,9-10,17-18,20,23H,3,8,11-15H2,1H3;5-11,17-18,20,22H,2-4,12-15H2,1H3;1H4/b7-2-;9-5-;
InChIKeyJFMJHISLIRIXAW-CAJSGPQSSA-N
MW692.93 g/mol
LogP7.60
Rot. Bonds19

About 2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate

2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate (PubChem CID 158901397) has the molecular formula C42H60O8 and a molecular weight of 692.93 g/mol. Its IUPAC name is 2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate
PubChem CID158901397
Molecular FormulaC42H60O8
Molecular Weight692.93 g/mol
Exact Mass692.43
IUPAC Name2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate
SMILESC.CCCC/C=C\CC1C(=O)CC(O)C1COCc1ccccc1.COC(=O)CCC/C=C\CC1C(=O)CC(O)C1COCc1ccccc1
InChIInChI=1S/C21H28O5.C20H28O3.CH4/c1-25-21(24)12-8-3-2-7-11-17-18(20(23)13-19(17)22)15-26-14-16-9-5-4-6-10-16;1-2-3-4-5-9-12-17-18(20(22)13-19(17)21)15-23-14-16-10-7-6-8-11-16;/h2,4-7,9-10,17-18,20,23H,3,8,11-15H2,1H3;5-11,17-18,20,22H,2-4,12-15H2,1H3;1H4/b7-2-;9-5-;
InChIKeyJFMJHISLIRIXAW-CAJSGPQSSA-N
XLogP7.60
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.93
LogP ≤ 57.60
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 2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
CID 67527532
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoic acid
CID 67527571
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate
CID 70590110
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 123232448
7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 4307039
(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 5280711
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
methyl 8-phenyloct-5-enoate
CID 54063432
methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 22613238

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate?
The IUPAC name of 2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate (CID 158901397) is 2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for 2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for 2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate is C.CCCC/C=C\CC1C(=O)CC(O)C1COCc1ccccc1.COC(=O)CCC/C=C\CC1C(=O)CC(O)C1COCc1ccccc1.
What is the InChIKey of 2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate?
The InChIKey is JFMJHISLIRIXAW-CAJSGPQSSA-N. The full InChI is InChI=1S/C21H28O5.C20H28O3.CH4/c1-25-21(24)12-8-3-2-7-11-17-18(20(23)13-19(17)22)15-26-14-16-9-5-4-6-10-16;1-2-3-4-5-9-12-17-18(20(22)13-19(17)21)15-23-14-16-10-7-6-8-11-16;/h2,4-7,9-10,17-18,20,23H,3,8,11-15H2,1H3;5-11,17-18,20,22H,2-4,12-15H2,1H3;1H4/b7-2-;9-5-;.
What are the key properties of 2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate?
2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate has a molecular weight of 692.93 g/mol, XLogP of 7.60, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 158901397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).