2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate

C9H22O8 — CID 157123376

IUPAC2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate
SMILESCC(CCO)C1COC(O)(O)CC1=O.O.O.O
InChIInChI=1S/C9H16O5.3H2O/c1-6(2-3-10)7-5-14-9(12,13)4-8(7)11;;;/h6-7,10,12-13H,2-5H2,1H3;3*1H2
InChIKeyZUIRDSFTVGUMFK-UHFFFAOYSA-N
MW258.27 g/mol
LogP-3.23
Rot. Bonds3

About 2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate

2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate (PubChem CID 157123376) has the molecular formula C9H22O8 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate.

Molecular Properties

Compound Name2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate
PubChem CID157123376
Molecular FormulaC9H22O8
Molecular Weight258.27 g/mol
Exact Mass258.13
IUPAC Name2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate
SMILESCC(CCO)C1COC(O)(O)CC1=O.O.O.O
InChIInChI=1S/C9H16O5.3H2O/c1-6(2-3-10)7-5-14-9(12,13)4-8(7)11;;;/h6-7,10,12-13H,2-5H2,1H3;3*1H2
InChIKeyZUIRDSFTVGUMFK-UHFFFAOYSA-N
XLogP-3.23
TPSA181.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-3.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxybutan-2-yl)cycloheptan-1-one
CID 130126460
2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione
CID 171058553
(1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate
CID 139200325
2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one
CID 66137047
[(3R)-3-(2-oxocyclopentyl)butyl] acetate
CID 134846660
3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-4-methylpentan-1-ol
CID 106348831
3-(5-methyloxolan-2-yl)butan-1-ol
CID 130144173
3-(4-iminocyclohexyl)butan-1-ol
CID 163654556
2-(4-methylpent-4-en-2-yl)cyclopentan-1-one
CID 15103078
3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one
CID 83180918
4-(2-hydroxyethyl)-2,2-dimethyloxolan-3-one
CID 130691249
trans-(2S,5S)-5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one
CID 71587112

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate?
The IUPAC name of 2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate (CID 157123376) is 2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate.
What is the SMILES notation for 2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate?
The canonical SMILES for 2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate is CC(CCO)C1COC(O)(O)CC1=O.O.O.O.
What is the InChIKey of 2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate?
The InChIKey is ZUIRDSFTVGUMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5.3H2O/c1-6(2-3-10)7-5-14-9(12,13)4-8(7)11;;;/h6-7,10,12-13H,2-5H2,1H3;3*1H2.
What are the key properties of 2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate?
2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate has a molecular weight of 258.27 g/mol, XLogP of -3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate is sourced from PubChem (CID 157123376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).