[(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate

C15H26O7 — CID 101354324

IUPAC[(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate
SMILESCOCO[C@H]1CCC[C@](O)(COC(C)=O)[C@]1(C)COC(C)=O
InChIInChI=1S/C15H26O7/c1-11(16)20-8-14(3)13(22-10-19-4)6-5-7-15(14,18)9-21-12(2)17/h13,18H,5-10H2,1-4H3/t13-,14+,15-/m0/s1
InChIKeyMFWKBAOOSVGRFN-ZNMIVQPWSA-N
MW318.37 g/mol
LogP1.02
Rot. Bonds7

About [(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate

[(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate (PubChem CID 101354324) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate
PubChem CID101354324
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Name[(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate
SMILESCOCO[C@H]1CCC[C@](O)(COC(C)=O)[C@]1(C)COC(C)=O
InChIInChI=1S/C15H26O7/c1-11(16)20-8-14(3)13(22-10-19-4)6-5-7-15(14,18)9-21-12(2)17/h13,18H,5-10H2,1-4H3/t13-,14+,15-/m0/s1
InChIKeyMFWKBAOOSVGRFN-ZNMIVQPWSA-N
XLogP1.02
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(methoxymethoxy)-1-methylcyclohexyl] 2-methylprop-2-enoate
CID 135225191
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140
(1-tert-butylcyclopropyl)methyl acetate
CID 89402636
(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl acetate
CID 85385549
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
(5S,9R)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-ene
CID 10679051
cis-methyl (1R,2R)-1-acetamido-2-(methoxymethoxy)cyclobutane-1-carboxylate
CID 11345257
(1-tert-butylcyclopentyl)methyl acetate
CID 21363579
dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate
CID 11002034
[(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate
CID 121347756
(1-aminocyclopropyl)methyl acetate
CID 150213578

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate?
The IUPAC name of [(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate (CID 101354324) is [(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate?
The canonical SMILES for [(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate is COCO[C@H]1CCC[C@](O)(COC(C)=O)[C@]1(C)COC(C)=O.
What is the InChIKey of [(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate?
The InChIKey is MFWKBAOOSVGRFN-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H26O7/c1-11(16)20-8-14(3)13(22-10-19-4)6-5-7-15(14,18)9-21-12(2)17/h13,18H,5-10H2,1-4H3/t13-,14+,15-/m0/s1.
What are the key properties of [(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate?
[(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate has a molecular weight of 318.37 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate is sourced from PubChem (CID 101354324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).