methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate

C16H26O5 — CID 57211738

IUPACmethyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](OC(C)=O)CC[C@@H]1C=O
InChIInChI=1S/C16H26O5/c1-12(18)21-15-10-9-13(11-17)14(15)7-5-3-4-6-8-16(19)20-2/h11,13-15H,3-10H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyVOXQEOGZIDEDLI-KFWWJZLASA-N
MW298.38 g/mol
LogP2.66
Rot. Bonds9

About methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate

methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate (PubChem CID 57211738) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate
PubChem CID57211738
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namemethyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](OC(C)=O)CC[C@@H]1C=O
InChIInChI=1S/C16H26O5/c1-12(18)21-15-10-9-13(11-17)14(15)7-5-3-4-6-8-16(19)20-2/h11,13-15H,3-10H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyVOXQEOGZIDEDLI-KFWWJZLASA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate (CID 57211738) is methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1[C@@H](OC(C)=O)CC[C@@H]1C=O.
What is the InChIKey of methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate?
The InChIKey is VOXQEOGZIDEDLI-KFWWJZLASA-N. The full InChI is InChI=1S/C16H26O5/c1-12(18)21-15-10-9-13(11-17)14(15)7-5-3-4-6-8-16(19)20-2/h11,13-15H,3-10H2,1-2H3/t13-,14-,15+/m1/s1.
What are the key properties of methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate?
methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate has a molecular weight of 298.38 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate is sourced from PubChem (CID 57211738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).