[(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate

C18H30O6 — CID 101431118

IUPAC[(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate
SMILESCOCO[C@H]1C(COC(C)=O)=CC[C@H](OC(C)(C)C)[C@@]1(C)CC=O
InChIInChI=1S/C18H30O6/c1-13(20)22-11-14-7-8-15(24-17(2,3)4)18(5,9-10-19)16(14)23-12-21-6/h7,10,15-16H,8-9,11-12H2,1-6H3/t15-,16-,18+/m0/s1
InChIKeyILIMDAYDDJJNCL-XYJFISCASA-N
MW342.43 g/mol
LogP2.65
Rot. Bonds8

About [(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate

[(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate (PubChem CID 101431118) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is [(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate
PubChem CID101431118
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name[(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate
SMILESCOCO[C@H]1C(COC(C)=O)=CC[C@H](OC(C)(C)C)[C@@]1(C)CC=O
InChIInChI=1S/C18H30O6/c1-13(20)22-11-14-7-8-15(24-17(2,3)4)18(5,9-10-19)16(14)23-12-21-6/h7,10,15-16H,8-9,11-12H2,1-6H3/t15-,16-,18+/m0/s1
InChIKeyILIMDAYDDJJNCL-XYJFISCASA-N
XLogP2.65
TPSA71.06 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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
CID 11435490
[(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate
CID 15385805
[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate
CID 11065785
dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate
CID 11002034
[(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate
CID 54753198
[(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate
CID 101354324
[(Z)-5-[(1S,4aS,8aR)-2-(acetyloxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 163044346
2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde
CID 134860112
(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate
CID 19425319
[(1R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-yl] acetate
CID 10318253
[(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate
CID 10894182
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate?
The IUPAC name of [(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate (CID 101431118) is [(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate is COCO[C@H]1C(COC(C)=O)=CC[C@H](OC(C)(C)C)[C@@]1(C)CC=O.
What is the InChIKey of [(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate?
The InChIKey is ILIMDAYDDJJNCL-XYJFISCASA-N. The full InChI is InChI=1S/C18H30O6/c1-13(20)22-11-14-7-8-15(24-17(2,3)4)18(5,9-10-19)16(14)23-12-21-6/h7,10,15-16H,8-9,11-12H2,1-6H3/t15-,16-,18+/m0/s1.
What are the key properties of [(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate?
[(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate has a molecular weight of 342.43 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 101431118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).