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

C12H20O5 — CID 163067647

IUPAC(1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESC[C@H](O)C[C@H](O)C[C@@H]1C[C@@H]2C[C@@H](CC(=O)O2)O1
InChIInChI=1S/C12H20O5/c1-7(13)2-8(14)3-9-4-10-5-11(16-9)6-12(15)17-10/h7-11,13-14H,2-6H2,1H3/t7-,8-,9+,10+,11-/m0/s1
InChIKeySNUANQYZLYFQEB-DAWVFNFOSA-N
MW244.29 g/mol
LogP0.37
Rot. Bonds4

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

(1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 163067647) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID163067647
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESC[C@H](O)C[C@H](O)C[C@@H]1C[C@@H]2C[C@@H](CC(=O)O2)O1
InChIInChI=1S/C12H20O5/c1-7(13)2-8(14)3-9-4-10-5-11(16-9)6-12(15)17-10/h7-11,13-14H,2-6H2,1H3/t7-,8-,9+,10+,11-/m0/s1
InChIKeySNUANQYZLYFQEB-DAWVFNFOSA-N
XLogP0.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one with MolForge

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Related Compounds

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ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 163067647) is (1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is C[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-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is SNUANQYZLYFQEB-DAWVFNFOSA-N. The full InChI is InChI=1S/C12H20O5/c1-7(13)2-8(14)3-9-4-10-5-11(16-9)6-12(15)17-10/h7-11,13-14H,2-6H2,1H3/t7-,8-,9+,10+,11-/m0/s1.
What are the key properties of (1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 244.29 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 163067647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).