(2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol

C7H16O5 — CID 174720199

IUPAC(2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol
SMILESCC(C)OO[C@H](CO)[C@H](O)CO
InChIInChI=1S/C7H16O5/c1-5(2)11-12-7(4-9)6(10)3-8/h5-10H,3-4H2,1-2H3/t6-,7-/m1/s1
InChIKeyZEJODHZCYMMKSV-RNFRBKRXSA-N
MW180.20 g/mol
LogP-0.94
Rot. Bonds6

About (2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol

(2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol (PubChem CID 174720199) has the molecular formula C7H16O5 and a molecular weight of 180.20 g/mol. Its IUPAC name is (2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol.

Molecular Properties

Compound Name(2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol
PubChem CID174720199
Molecular FormulaC7H16O5
Molecular Weight180.20 g/mol
Exact Mass180.10
IUPAC Name(2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol
SMILESCC(C)OO[C@H](CO)[C@H](O)CO
InChIInChI=1S/C7H16O5/c1-5(2)11-12-7(4-9)6(10)3-8/h5-10H,3-4H2,1-2H3/t6-,7-/m1/s1
InChIKeyZEJODHZCYMMKSV-RNFRBKRXSA-N
XLogP-0.94
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-propan-2-yloxypentane-1,2,3,5-tetrol
CID 88926803
(2S,3S)-3-methylbutane-1,2,4-triol
CID 10877097
(2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol
CID 89276164
(2S,3S)-2-propan-2-yloxypentane-1,3-diol
CID 58078764
3-(1,2-dihydroxypentan-3-yloxy)pentane-1,2-diol
CID 57312737
(2R,3R)-butane-1,2,3-triol
CID 6398419
(2R,3R)-4-methoxypentane-1,2,3,5-tetrol
CID 89370053
bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
CID 161456248
1-propan-2-ylperoxypropan-1-ol
CID 175558686
(3R)-3-ethoxy-4,5-dihydroxypentanal
CID 88980061
butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol
CID 159826635
(3R,4R)-pentane-1,2,3,4-tetrol
CID 89370817

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol?
The IUPAC name of (2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol (CID 174720199) is (2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol.
What is the SMILES notation for (2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol?
The canonical SMILES for (2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol is CC(C)OO[C@H](CO)[C@H](O)CO.
What is the InChIKey of (2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol?
The InChIKey is ZEJODHZCYMMKSV-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H16O5/c1-5(2)11-12-7(4-9)6(10)3-8/h5-10H,3-4H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of (2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol?
(2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol has a molecular weight of 180.20 g/mol, XLogP of -0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol is sourced from PubChem (CID 174720199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).