9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one

C20H34O4 — CID 22804341

IUPAC9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one
SMILESCC(C)=CCC(=O)C(C)CCCC1(C)OCC2CC[C@@]1(O)CC2O
InChIInChI=1S/C20H34O4/c1-14(2)7-8-17(21)15(3)6-5-10-19(4)20(23)11-9-16(13-24-19)18(22)12-20/h7,15-16,18,22-23H,5-6,8-13H2,1-4H3/t15?,16?,18?,19?,20-/m1/s1
InChIKeyIFBFZAMEVPKVSN-MNWHUMDKSA-N
MW338.49 g/mol
LogP3.40
Rot. Bonds7

About 9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one

9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one (PubChem CID 22804341) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one.

Molecular Properties

Compound Name9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one
PubChem CID22804341
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one
SMILESCC(C)=CCC(=O)C(C)CCCC1(C)OCC2CC[C@@]1(O)CC2O
InChIInChI=1S/C20H34O4/c1-14(2)7-8-17(21)15(3)6-5-10-19(4)20(23)11-9-16(13-24-19)18(22)12-20/h7,15-16,18,22-23H,5-6,8-13H2,1-4H3/t15?,16?,18?,19?,20-/m1/s1
InChIKeyIFBFZAMEVPKVSN-MNWHUMDKSA-N
XLogP3.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one?
The IUPAC name of 9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one (CID 22804341) is 9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one.
What is the SMILES notation for 9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one?
The canonical SMILES for 9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one is CC(C)=CCC(=O)C(C)CCCC1(C)OCC2CC[C@@]1(O)CC2O.
What is the InChIKey of 9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one?
The InChIKey is IFBFZAMEVPKVSN-MNWHUMDKSA-N. The full InChI is InChI=1S/C20H34O4/c1-14(2)7-8-17(21)15(3)6-5-10-19(4)20(23)11-9-16(13-24-19)18(22)12-20/h7,15-16,18,22-23H,5-6,8-13H2,1-4H3/t15?,16?,18?,19?,20-/m1/s1.
What are the key properties of 9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one?
9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one has a molecular weight of 338.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1,6-dihydroxy-2-methyl-3-oxabicyclo[3.2.2]nonan-2-yl]-2,6-dimethylnon-2-en-5-one is sourced from PubChem (CID 22804341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).