1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one

C8H14O5 — CID 129131488

IUPAC1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)CC1OC[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C8H14O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h5-8,10-12H,2-3H2,1H3/t5-,6?,7?,8+/m1/s1
InChIKeyNIFJEQGFAKTKFF-CQRKAFIDSA-N
MW190.19 g/mol
LogP-1.55
Rot. Bonds2

About 1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one

1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one (PubChem CID 129131488) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
PubChem CID129131488
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)CC1OC[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C8H14O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h5-8,10-12H,2-3H2,1H3/t5-,6?,7?,8+/m1/s1
InChIKeyNIFJEQGFAKTKFF-CQRKAFIDSA-N
XLogP-1.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The IUPAC name of 1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one (CID 129131488) is 1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one is CC(=O)CC1OC[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of 1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The InChIKey is NIFJEQGFAKTKFF-CQRKAFIDSA-N. The full InChI is InChI=1S/C8H14O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h5-8,10-12H,2-3H2,1H3/t5-,6?,7?,8+/m1/s1.
What are the key properties of 1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one has a molecular weight of 190.19 g/mol, XLogP of -1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 129131488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).