(1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

C17H30O5 — CID 165365475

IUPAC(1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCCCCCC[C@@H](O)C[C@@H](O)C[C@@H]1C[C@@H]2C[C@@H](CC(=O)O2)O1
InChIInChI=1S/C17H30O5/c1-2-3-4-5-6-12(18)7-13(19)8-14-9-15-10-16(21-14)11-17(20)22-15/h12-16,18-19H,2-11H2,1H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyMBSXXOYDYXFNHU-QCODTGAPSA-N
MW314.42 g/mol
LogP2.32
Rot. Bonds9

About (1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

(1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 165365475) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is (1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID165365475
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name(1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCCCCCC[C@@H](O)C[C@@H](O)C[C@@H]1C[C@@H]2C[C@@H](CC(=O)O2)O1
InChIInChI=1S/C17H30O5/c1-2-3-4-5-6-12(18)7-13(19)8-14-9-15-10-16(21-14)11-17(20)22-15/h12-16,18-19H,2-11H2,1H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyMBSXXOYDYXFNHU-QCODTGAPSA-N
XLogP2.32
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 165365475) is (1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is CCCCCC[C@@H](O)C[C@@H](O)C[C@@H]1C[C@@H]2C[C@@H](CC(=O)O2)O1.
What is the InChIKey of (1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is MBSXXOYDYXFNHU-QCODTGAPSA-N. The full InChI is InChI=1S/C17H30O5/c1-2-3-4-5-6-12(18)7-13(19)8-14-9-15-10-16(21-14)11-17(20)22-15/h12-16,18-19H,2-11H2,1H3/t12-,13-,14-,15-,16+/m1/s1.
What are the key properties of (1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 314.42 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-7-[(2R,4R)-2,4-dihydroxydecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 165365475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).