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

C26H42O5 — CID 57050868

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

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

methyl 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate (PubChem CID 57050868) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
PubChem CID57050868
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Namemethyl 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCC(C)(C)C=C[C@H](OC(C)=O)[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C26H42O5/c1-7-8-16-26(4,5)17-15-23(31-20(3)27)25-19(2)18-22(28)21(25)13-11-9-10-12-14-24(29)30-6/h9,11,15,17,19,21,23,25H,7-8,10,12-14,16,18H2,1-6H3/t19-,21+,23+,25+/m1/s1
InChIKeySUPGMNDMROXHCB-UYGRPXGYSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate (CID 57050868) is methyl 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate is CCCCC(C)(C)C=C[C@H](OC(C)=O)[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is SUPGMNDMROXHCB-UYGRPXGYSA-N. The full InChI is InChI=1S/C26H42O5/c1-7-8-16-26(4,5)17-15-23(31-20(3)27)25-19(2)18-22(28)21(25)13-11-9-10-12-14-24(29)30-6/h9,11,15,17,19,21,23,25H,7-8,10,12-14,16,18H2,1-6H3/t19-,21+,23+,25+/m1/s1.
What are the key properties of methyl 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
methyl 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-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 7-[(1R,2S,3R)-2-[(1S)-1-acetyloxy-4,4-dimethyloct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 57050868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).