methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate

C17H28O5 — CID 59444803

IUPACmethyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](C=O)[C@H](C)C[C@@H]1OC(C)=O
InChIInChI=1S/C17H28O5/c1-12-10-16(22-13(2)19)14(15(12)11-18)8-6-4-5-7-9-17(20)21-3/h11-12,14-16H,4-10H2,1-3H3/t12-,14-,15+,16+/m1/s1
InChIKeyBIHGHBFMSWMBBC-OJLVUWQFSA-N
MW312.41 g/mol
LogP2.90
Rot. Bonds9

About methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate

methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate (PubChem CID 59444803) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate
PubChem CID59444803
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](C=O)[C@H](C)C[C@@H]1OC(C)=O
InChIInChI=1S/C17H28O5/c1-12-10-16(22-13(2)19)14(15(12)11-18)8-6-4-5-7-9-17(20)21-3/h11-12,14-16H,4-10H2,1-3H3/t12-,14-,15+,16+/m1/s1
InChIKeyBIHGHBFMSWMBBC-OJLVUWQFSA-N
XLogP2.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.90
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'}

Analyze methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-Decyl-2-oxooxolan-3-yl)acetaldehyde
CID 162820242
Methyl 6-(2-formyl-5-hydroxycyclopentyl)hexanoate
CID 134979052
propan-2-yl 7-[(1R,2S)-3-fluoro-2-formyl-5-phosphanyloxycyclopentyl]heptanoate
CID 145832291
2-Acetyl-3,5-bis(acetyloxy)cyclopentaneheptanoic acid methyl ester
CID 71438391
(1R,4S,7S)-7-pentyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 11063056
7-(2-Formyl-5-hydroxycyclopentyl)heptanoic acid
CID 12719291
Methyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate
CID 12876505
5-Methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 13245338
Methyl 7-[2-acetyloxy-2-hydroxy-5-(2-oxoethyl)cyclopentyl]heptanoate
CID 19755867
6-Acetoxy-2-formylbicyclo[3,3,0]octane
CID 20397191
Methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate
CID 21319559
Ethyl 7-[3-acetyloxy-5-oxo-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 21507889

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate (CID 59444803) is methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](C=O)[C@H](C)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate?
The InChIKey is BIHGHBFMSWMBBC-OJLVUWQFSA-N. The full InChI is InChI=1S/C17H28O5/c1-12-10-16(22-13(2)19)14(15(12)11-18)8-6-4-5-7-9-17(20)21-3/h11-12,14-16H,4-10H2,1-3H3/t12-,14-,15+,16+/m1/s1.
What are the key properties of methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate?
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate has a molecular weight of 312.41 g/mol, XLogP of 2.90, 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,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate is sourced from PubChem (CID 59444803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).