1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone

C12H22O5 — CID 59068310

IUPAC1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone
SMILESCC(=O)C1OC(C)(C)C(C)(O)[C@](C)(O)[C@]1(C)O
InChIInChI=1S/C12H22O5/c1-7(13)8-10(4,14)12(6,16)11(5,15)9(2,3)17-8/h8,14-16H,1-6H3/t8?,10-,11?,12-/m1/s1
InChIKeyDNWOXLRGVWIEQK-QBXIENIFSA-N
MW246.30 g/mol
LogP0.01
Rot. Bonds1

About 1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone

1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone (PubChem CID 59068310) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone
PubChem CID59068310
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone
SMILESCC(=O)C1OC(C)(C)C(C)(O)[C@](C)(O)[C@]1(C)O
InChIInChI=1S/C12H22O5/c1-7(13)8-10(4,14)12(6,16)11(5,15)9(2,3)17-8/h8,14-16H,1-6H3/t8?,10-,11?,12-/m1/s1
InChIKeyDNWOXLRGVWIEQK-QBXIENIFSA-N
XLogP0.01
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone with MolForge

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Related Compounds

4-beta-Glucosylmannose
CID 10042984
4-Galactosylxylose
CID 10267499
2-methoxycarbonylmethyl-6,6-dimethyl-2-tetrahydropyran Carboxylic Acid
CID 15488810
4-beta-d-Galactosyl-d-glucose
CID 21967620
2-hydroxy-1-[(2S,3R,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
CID 53931680
Tetraacetyl-beta-d-glucose
CID 54104593
(2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one
CID 54265525
1,2,3,4,6-Pentaacetyl-alpha,beta-d-mannose
CID 67456962
1,2,3,4-Tetraacetyl--d-glucopyranose
CID 67839678
1-Behenoyl-2-tetrahydropyranyl propylene glycol
CID 68128948
4-[beta-d-Galactopyranosyl]-d-fructose
CID 68808060
1,2,3,4,6-Pentaacetyl-beta-d-glucose
CID 69330657

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone (CID 59068310) is 1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone is CC(=O)C1OC(C)(C)C(C)(O)[C@](C)(O)[C@]1(C)O.
What is the InChIKey of 1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone?
The InChIKey is DNWOXLRGVWIEQK-QBXIENIFSA-N. The full InChI is InChI=1S/C12H22O5/c1-7(13)8-10(4,14)12(6,16)11(5,15)9(2,3)17-8/h8,14-16H,1-6H3/t8?,10-,11?,12-/m1/s1.
What are the key properties of 1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone?
1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone has a molecular weight of 246.30 g/mol, XLogP of 0.01, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone is sourced from PubChem (CID 59068310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).