ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate

C18H30O6 — CID 102160537

IUPACethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](C)C[C@@H](OC(C)=O)[C@@H]1CCCOC(C)=O
InChIInChI=1S/C18H30O6/c1-5-22-18(21)11-15-9-12(2)10-17(24-14(4)20)16(15)7-6-8-23-13(3)19/h12,15-17H,5-11H2,1-4H3/t12-,15-,16-,17-/m1/s1
InChIKeyPUJVTFDDPUFPQQ-BASLNEPJSA-N
MW342.43 g/mol
LogP2.88
Rot. Bonds8

About ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate

ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate (PubChem CID 102160537) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate
PubChem CID102160537
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Nameethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](C)C[C@@H](OC(C)=O)[C@@H]1CCCOC(C)=O
InChIInChI=1S/C18H30O6/c1-5-22-18(21)11-15-9-12(2)10-17(24-14(4)20)16(15)7-6-8-23-13(3)19/h12,15-17H,5-11H2,1-4H3/t12-,15-,16-,17-/m1/s1
InChIKeyPUJVTFDDPUFPQQ-BASLNEPJSA-N
XLogP2.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-methyl-2-(3-methylsilylpropoxy)cyclopentyl]acetate
CID 173489145
(2-ethyl-4-methylcyclopentyl) acetate
CID 153203207
ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 15415584
ethyl 2-(2-fluoro-5-methylcyclohexyl)acetate
CID 174843996
ethyl 2-[(1S,2S)-2-fluorocyclopropyl]acetate
CID 171935476
ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate
CID 100980301
ethyl 2-[(2S,3R,4R)-4,5-diacetyloxy-2-(acetyloxymethyl)oxolan-3-yl]acetate
CID 10521493
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
trans-ethyl (1R,2R)-2-acetyloxycyclopropane-1-carboxylate
CID 11423844
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate
CID 139805859
ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 1382306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate (CID 102160537) is ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate is CCOC(=O)C[C@H]1C[C@@H](C)C[C@@H](OC(C)=O)[C@@H]1CCCOC(C)=O.
What is the InChIKey of ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate?
The InChIKey is PUJVTFDDPUFPQQ-BASLNEPJSA-N. The full InChI is InChI=1S/C18H30O6/c1-5-22-18(21)11-15-9-12(2)10-17(24-14(4)20)16(15)7-6-8-23-13(3)19/h12,15-17H,5-11H2,1-4H3/t12-,15-,16-,17-/m1/s1.
What are the key properties of ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate?
ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate has a molecular weight of 342.43 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate is sourced from PubChem (CID 102160537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).