[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate

C15H22O8 — CID 170294536

IUPAC[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)C[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O8/c1-7-6-12(20-8(2)16)14(22-10(4)18)15(23-11(5)19)13(7)21-9(3)17/h7,12-15H,6H2,1-5H3/t7-,12+,13-,14-,15-/m1/s1
InChIKeyLRWUCKKWSNZMHK-BDJQBZAYSA-N
MW330.33 g/mol
LogP0.75
Rot. Bonds4

About [(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate

[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate (PubChem CID 170294536) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
PubChem CID170294536
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)C[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O8/c1-7-6-12(20-8(2)16)14(22-10(4)18)15(23-11(5)19)13(7)21-9(3)17/h7,12-15H,6H2,1-5H3/t7-,12+,13-,14-,15-/m1/s1
InChIKeyLRWUCKKWSNZMHK-BDJQBZAYSA-N
XLogP0.75
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(2,3,5-trimethylcyclopentyl) acetate
CID 131862740
[(2R,3R,4S,6R)-3-acetyloxy-6-hydroxy-2-methyloxan-4-yl] acetate
CID 156614307
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
[(2S,3S,4S,6S)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 13252618
[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
CID 10891746
[(2S,3S,4S,6R)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 70538899
[(1S,4S)-4-fluoro-2-methylcyclopentyl] acetate
CID 126664181
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375
[(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate
CID 101100292

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate?
The IUPAC name of [(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate (CID 170294536) is [(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate.
What is the SMILES notation for [(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate?
The canonical SMILES for [(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)C[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate?
The InChIKey is LRWUCKKWSNZMHK-BDJQBZAYSA-N. The full InChI is InChI=1S/C15H22O8/c1-7-6-12(20-8(2)16)14(22-10(4)18)15(23-11(5)19)13(7)21-9(3)17/h7,12-15H,6H2,1-5H3/t7-,12+,13-,14-,15-/m1/s1.
What are the key properties of [(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate?
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate has a molecular weight of 330.33 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate is sourced from PubChem (CID 170294536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).