[7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate

C18H30O8 — CID 102159256

IUPAC[7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate
SMILESCOCOCC1(O)C2CC(OC(C)(C)C)C(C)(COC2=O)C1OC(C)=O
InChIInChI=1S/C18H30O8/c1-11(19)25-15-17(5)8-24-14(20)12(7-13(17)26-16(2,3)4)18(15,21)9-23-10-22-6/h12-13,15,21H,7-10H2,1-6H3
InChIKeyBMBMEQKWDYFSPZ-UHFFFAOYSA-N
MW374.43 g/mol
LogP1.04
Rot. Bonds6

About [7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate

[7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate (PubChem CID 102159256) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is [7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate.

Molecular Properties

Compound Name[7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate
PubChem CID102159256
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name[7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate
SMILESCOCOCC1(O)C2CC(OC(C)(C)C)C(C)(COC2=O)C1OC(C)=O
InChIInChI=1S/C18H30O8/c1-11(19)25-15-17(5)8-24-14(20)12(7-13(17)26-16(2,3)4)18(15,21)9-23-10-22-6/h12-13,15,21H,7-10H2,1-6H3
InChIKeyBMBMEQKWDYFSPZ-UHFFFAOYSA-N
XLogP1.04
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate?
The IUPAC name of [7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate (CID 102159256) is [7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate.
What is the SMILES notation for [7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate?
The canonical SMILES for [7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate is COCOCC1(O)C2CC(OC(C)(C)C)C(C)(COC2=O)C1OC(C)=O.
What is the InChIKey of [7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate?
The InChIKey is BMBMEQKWDYFSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8/c1-11(19)25-15-17(5)8-24-14(20)12(7-13(17)26-16(2,3)4)18(15,21)9-23-10-22-6/h12-13,15,21H,7-10H2,1-6H3.
What are the key properties of [7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate?
[7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate has a molecular weight of 374.43 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate is sourced from PubChem (CID 102159256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).