1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one

C11H20O4 — CID 71770343

IUPAC1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one
SMILESCCC[C@H]1C[C@@H](O)[C@H](O)[C@@H](CC(C)=O)O1
InChIInChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3/t8-,9+,10+,11-/m0/s1
InChIKeyVNJOJEJARUEZQD-ZDCRXTMVSA-N
MW216.28 g/mol
LogP0.64
Rot. Bonds4

About 1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one

1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one (PubChem CID 71770343) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one
PubChem CID71770343
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one
SMILESCCC[C@H]1C[C@@H](O)[C@H](O)[C@@H](CC(C)=O)O1
InChIInChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3/t8-,9+,10+,11-/m0/s1
InChIKeyVNJOJEJARUEZQD-ZDCRXTMVSA-N
XLogP0.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one with MolForge

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Related Compounds

2-[2-oxopropyl]tetrahydro-2H-pyran-3,4,5-triol
CID 9964312
(2S,3R,5S)-(-)-2,3-dihydroxytetradecan-5-olide
CID 10801203
1-((2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)propan-2-one
CID 23651530
Decarestrictine L
CID 10035053
3,4-Dihydroxy-6-nonyloxan-2-one
CID 85239770
Decytospolide A
CID 56927484
GlyTouCan:G34216MD
CID 137350205
4-O-tetradecanoyl-2,3-dideoxyglucono-1,5-lactone
CID 160385
ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate
CID 53317376
(4S,6S)-6-[(1S,2R)-1,2-Dihydroxybutyl]-4-hydroxy-4-methoxytetrahydro-2H-pyran-2-one
CID 132525535
1-[(2R,3S,6R)-3-hydroxy-6-methyloxan-2-yl]propan-2-one
CID 11095082
Protulactone B
CID 139585011

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one (CID 71770343) is 1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one is CCC[C@H]1C[C@@H](O)[C@H](O)[C@@H](CC(C)=O)O1.
What is the InChIKey of 1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one?
The InChIKey is VNJOJEJARUEZQD-ZDCRXTMVSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of 1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one?
1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one has a molecular weight of 216.28 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one is sourced from PubChem (CID 71770343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).