methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate

C26H42O5 — CID 56606103

IUPACmethyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCC(C)(C)CC=C[C@@H]1[C@H](C)CC(=O)[C@@H]1CC=CCC[C@@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C26H42O5/c1-7-8-16-26(4,5)17-12-14-21-19(2)18-23(28)22(21)13-10-9-11-15-24(25(29)30-6)31-20(3)27/h9-10,12,14,19,21-22,24H,7-8,11,13,15-18H2,1-6H3/t19-,21-,22-,24-/m1/s1
InChIKeyBXLWBGYBSWEKTL-VDEHWKIFSA-N
MW434.62 g/mol
LogP5.82
Rot. Bonds13

About methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate

methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate (PubChem CID 56606103) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate
PubChem CID56606103
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Namemethyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCC(C)(C)CC=C[C@@H]1[C@H](C)CC(=O)[C@@H]1CC=CCC[C@@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C26H42O5/c1-7-8-16-26(4,5)17-12-14-21-19(2)18-23(28)22(21)13-10-9-11-15-24(25(29)30-6)31-20(3)27/h9-10,12,14,19,21-22,24H,7-8,11,13,15-18H2,1-6H3/t19-,21-,22-,24-/m1/s1
InChIKeyBXLWBGYBSWEKTL-VDEHWKIFSA-N
XLogP5.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
CID 90672528
ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
CID 90672529
2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
CID 90672530
2-[4-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
CID 90672531
methyl (Z)-7-[(1R,2R,3R)-3-(fluoromethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 68146607
methyl 2-acetyloxy-7-[(1R,2R,3R)-3-(fluoromethyl)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
CID 68146784
methyl (Z)-2-acetyloxy-7-[(1R,2R,3R)-3-(fluoromethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 68146795
ethyl (Z)-7-[(2S)-2-(4-fluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 145817526
methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate
CID 134973611
methyl (Z,2R,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate
CID 134973613
Acetic acid, 2-[3,3-dimethyl-2-(3-methyl-buta-1,3-dienyl)-cyclopentyl]-2-oxoethyl ester
CID 5363681
tert-butyl 2-[2-[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethoxy]ethoxy]acetate
CID 10594290

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate (CID 56606103) is methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate is CCCCC(C)(C)CC=C[C@@H]1[C@H](C)CC(=O)[C@@H]1CC=CCC[C@@H](OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is BXLWBGYBSWEKTL-VDEHWKIFSA-N. The full InChI is InChI=1S/C26H42O5/c1-7-8-16-26(4,5)17-12-14-21-19(2)18-23(28)22(21)13-10-9-11-15-24(25(29)30-6)31-20(3)27/h9-10,12,14,19,21-22,24H,7-8,11,13,15-18H2,1-6H3/t19-,21-,22-,24-/m1/s1.
What are the key properties of methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate?
methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 434.62 g/mol, XLogP of 5.82, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 56606103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).