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

C12H18O5 — CID 71489813

IUPAC(1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCC(=O)C[C@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C12H18O5/c1-7(13)2-8(14)3-9-4-10-5-11(16-9)6-12(15)17-10/h8-11,14H,2-6H2,1H3/t8-,9-,10-,11+/m0/s1
InChIKeyIGHVZNFHBNZQDY-XWLWVQCSSA-N
MW242.27 g/mol
LogP0.58
Rot. Bonds4

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

(1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 71489813) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID71489813
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCC(=O)C[C@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C12H18O5/c1-7(13)2-8(14)3-9-4-10-5-11(16-9)6-12(15)17-10/h8-11,14H,2-6H2,1H3/t8-,9-,10-,11+/m0/s1
InChIKeyIGHVZNFHBNZQDY-XWLWVQCSSA-N
XLogP0.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 71489813) is (1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is CC(=O)C[C@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1.
What is the InChIKey of (1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is IGHVZNFHBNZQDY-XWLWVQCSSA-N. The full InChI is InChI=1S/C12H18O5/c1-7(13)2-8(14)3-9-4-10-5-11(16-9)6-12(15)17-10/h8-11,14H,2-6H2,1H3/t8-,9-,10-,11+/m0/s1.
What are the key properties of (1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 242.27 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-7-[(2R)-2-hydroxy-4-oxopentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 71489813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).