(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol

C8H16O4 — CID 58503415

IUPAC(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol
SMILESC[C@@H]1O[C@H](CO)[C@@](C)(CO)[C@H]1O
InChIInChI=1S/C8H16O4/c1-5-7(11)8(2,4-10)6(3-9)12-5/h5-7,9-11H,3-4H2,1-2H3/t5-,6+,7-,8+/m0/s1
InChIKeyOTJJLUNNUNXMJN-FKSUSPILSA-N
MW176.21 g/mol
LogP-0.87
Rot. Bonds2

About (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol

(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol (PubChem CID 58503415) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol
PubChem CID58503415
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol
SMILESC[C@@H]1O[C@H](CO)[C@@](C)(CO)[C@H]1O
InChIInChI=1S/C8H16O4/c1-5-7(11)8(2,4-10)6(3-9)12-5/h5-7,9-11H,3-4H2,1-2H3/t5-,6+,7-,8+/m0/s1
InChIKeyOTJJLUNNUNXMJN-FKSUSPILSA-N
XLogP-0.87
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol?
The IUPAC name of (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol (CID 58503415) is (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol.
What is the SMILES notation for (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol?
The canonical SMILES for (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol is C[C@@H]1O[C@H](CO)[C@@](C)(CO)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol?
The InChIKey is OTJJLUNNUNXMJN-FKSUSPILSA-N. The full InChI is InChI=1S/C8H16O4/c1-5-7(11)8(2,4-10)6(3-9)12-5/h5-7,9-11H,3-4H2,1-2H3/t5-,6+,7-,8+/m0/s1.
What are the key properties of (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol?
(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol has a molecular weight of 176.21 g/mol, XLogP of -0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2,4-dimethyloxolan-3-ol is sourced from PubChem (CID 58503415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).