1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one

C10H16O6 — CID 152993725

IUPAC1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16O6/c1-5(12)2-6-7(13)8(14)10(3-11)4-15-9(6)16-10/h6-9,11,13-14H,2-4H2,1H3/t6-,7-,8-,9+,10+/m1/s1
InChIKeyUWUGBTOGMZKGSL-VFCFLDTKSA-N
MW232.23 g/mol
LogP-1.58
Rot. Bonds3

About 1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one

1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one (PubChem CID 152993725) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one
PubChem CID152993725
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16O6/c1-5(12)2-6-7(13)8(14)10(3-11)4-15-9(6)16-10/h6-9,11,13-14H,2-4H2,1H3/t6-,7-,8-,9+,10+/m1/s1
InChIKeyUWUGBTOGMZKGSL-VFCFLDTKSA-N
XLogP-1.58
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one?
The IUPAC name of 1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one (CID 152993725) is 1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one.
What is the SMILES notation for 1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one?
The canonical SMILES for 1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one is CC(=O)C[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one?
The InChIKey is UWUGBTOGMZKGSL-VFCFLDTKSA-N. The full InChI is InChI=1S/C10H16O6/c1-5(12)2-6-7(13)8(14)10(3-11)4-15-9(6)16-10/h6-9,11,13-14H,2-4H2,1H3/t6-,7-,8-,9+,10+/m1/s1.
What are the key properties of 1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one?
1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one has a molecular weight of 232.23 g/mol, XLogP of -1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one is sourced from PubChem (CID 152993725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).