acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate

C10H16O5 — CID 143206459

IUPACacetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate
SMILESC#C.C#C.O.O=C1C[C@@H](O)CC(CO)O1
InChIInChI=1S/C6H10O4.2C2H2.H2O/c7-3-5-1-4(8)2-6(9)10-5;2*1-2;/h4-5,7-8H,1-3H2;2*1-2H;1H2/t4-,5?;;;/m0.../s1
InChIKeyRRVVWOXEHXFUQU-PQRVQRBZSA-N
MW216.23 g/mol
LogP-1.28
Rot. Bonds1

About acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate

acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate (PubChem CID 143206459) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate.

Molecular Properties

Compound Nameacetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate
PubChem CID143206459
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameacetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate
SMILESC#C.C#C.O.O=C1C[C@@H](O)CC(CO)O1
InChIInChI=1S/C6H10O4.2C2H2.H2O/c7-3-5-1-4(8)2-6(9)10-5;2*1-2;/h4-5,7-8H,1-3H2;2*1-2H;1H2/t4-,5?;;;/m0.../s1
InChIKeyRRVVWOXEHXFUQU-PQRVQRBZSA-N
XLogP-1.28
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-ethyl-4-hydroxyoxan-2-one
CID 20679563
(4R,6S)-6-(aminomethyl)-4-hydroxyoxan-2-one
CID 89253669
(4R)-6-(hydroxymethyl)-4-methyloxan-2-one
CID 58858610
6-(hydroxymethyl)-4-methyloxan-2-one
CID 14520546
(3S,5R)-3-hydroxy-5-(hydroxymethyl)oxolan-2-one
CID 11137204
(4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one
CID 67585850
6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one
CID 126657431
5-(hydroxymethyl)oxolan-2-one
CID 158931038
4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one
CID 15189735
(4R,6S)-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-(hydroxymethyl)oxan-2-one
CID 90321006
2-(hydroxymethyl)-6-propylideneoxan-4-ol
CID 142150187
(4S,6S)-4-hydroxy-6-(triphenylsilyloxymethyl)oxan-2-one
CID 162995378

Frequently Asked Questions

What is the IUPAC name of acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate?
The IUPAC name of acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate (CID 143206459) is acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate.
What is the SMILES notation for acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate?
The canonical SMILES for acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate is C#C.C#C.O.O=C1C[C@@H](O)CC(CO)O1.
What is the InChIKey of acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate?
The InChIKey is RRVVWOXEHXFUQU-PQRVQRBZSA-N. The full InChI is InChI=1S/C6H10O4.2C2H2.H2O/c7-3-5-1-4(8)2-6(9)10-5;2*1-2;/h4-5,7-8H,1-3H2;2*1-2H;1H2/t4-,5?;;;/m0.../s1.
What are the key properties of acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate?
acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate has a molecular weight of 216.23 g/mol, XLogP of -1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate is sourced from PubChem (CID 143206459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).