[(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate

C16H26O6 — CID 23584625

IUPAC[(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate
SMILESCC(=O)O[C@H]1[C@]2(C)CC(=O)O[C@@]1(C)[C@@H](O)C[C@@H]2OC(C)(C)C
InChIInChI=1S/C16H26O6/c1-9(17)20-13-15(5)8-12(19)22-16(13,6)10(18)7-11(15)21-14(2,3)4/h10-11,13,18H,7-8H2,1-6H3/t10-,11-,13-,15+,16-/m0/s1
InChIKeyFDKJGDZFNJQQRP-LTDJIEQWSA-N
MW314.38 g/mol
LogP1.58
Rot. Bonds2

About [(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate

[(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate (PubChem CID 23584625) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is [(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate
PubChem CID23584625
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name[(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate
SMILESCC(=O)O[C@H]1[C@]2(C)CC(=O)O[C@@]1(C)[C@@H](O)C[C@@H]2OC(C)(C)C
InChIInChI=1S/C16H26O6/c1-9(17)20-13-15(5)8-12(19)22-16(13,6)10(18)7-11(15)21-14(2,3)4/h10-11,13,18H,7-8H2,1-6H3/t10-,11-,13-,15+,16-/m0/s1
InChIKeyFDKJGDZFNJQQRP-LTDJIEQWSA-N
XLogP1.58
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate with MolForge

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Related Compounds

[(1S,5R,6S,8S,9R)-8-hydroxy-1-(methoxymethoxymethyl)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate
CID 16102168
(5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one
CID 139191118
(1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one
CID 11790897
actinium;methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 58633199
methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(1,2,3-trihydroxypropyl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 58633200
methyl (4aR,6S,8S,8aR)-8-(1,2-dihydroxypropyl)-6-hydroxy-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 58633206
methyl (4aR,6S,8S,8aR)-6-hydroxy-2,2,3,3-tetramethyl-8-(3-methylbutan-2-yl)-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 58633208
methyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate
CID 58633222
3-[(4aR,6S,8S,8aR)-6-hydroxy-6-methoxycarbonyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-8-yl]-2,3-dihydroxypropanoic acid;actinium
CID 58633225
methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate
CID 58633233
methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate
CID 59076452
3-ethyl-5,6,7-trihydroxy-3-methyl-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-one
CID 117734111

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate?
The IUPAC name of [(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate (CID 23584625) is [(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate.
What is the SMILES notation for [(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate?
The canonical SMILES for [(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate is CC(=O)O[C@H]1[C@]2(C)CC(=O)O[C@@]1(C)[C@@H](O)C[C@@H]2OC(C)(C)C.
What is the InChIKey of [(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate?
The InChIKey is FDKJGDZFNJQQRP-LTDJIEQWSA-N. The full InChI is InChI=1S/C16H26O6/c1-9(17)20-13-15(5)8-12(19)22-16(13,6)10(18)7-11(15)21-14(2,3)4/h10-11,13,18H,7-8H2,1-6H3/t10-,11-,13-,15+,16-/m0/s1.
What are the key properties of [(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate?
[(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate has a molecular weight of 314.38 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S,8S,9S)-8-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate is sourced from PubChem (CID 23584625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).