4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one

C9H16O6 — CID 101217854

IUPAC4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one
SMILESCC1(C)OC[C@H](C(O)C(O)C(=O)CO)O1
InChIInChI=1S/C9H16O6/c1-9(2)14-4-6(15-9)8(13)7(12)5(11)3-10/h6-8,10,12-13H,3-4H2,1-2H3/t6-,7?,8?/m1/s1
InChIKeyPGECRVKNFCXDOY-JECWYVHBSA-N
MW220.22 g/mol
LogP-1.58
Rot. Bonds4

About 4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one

4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one (PubChem CID 101217854) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one.

Molecular Properties

Compound Name4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one
PubChem CID101217854
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one
SMILESCC1(C)OC[C@H](C(O)C(O)C(=O)CO)O1
InChIInChI=1S/C9H16O6/c1-9(2)14-4-6(15-9)8(13)7(12)5(11)3-10/h6-8,10,12-13H,3-4H2,1-2H3/t6-,7?,8?/m1/s1
InChIKeyPGECRVKNFCXDOY-JECWYVHBSA-N
XLogP-1.58
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
CID 123134144
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 67908646
(2S,3R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol
CID 14061487
potassium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 165430844
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal
CID 12641543
(4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1,1-dimethoxybutan-2-one
CID 13293632
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073
1,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propane-1,2-diol
CID 20700280

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one?
The IUPAC name of 4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one (CID 101217854) is 4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one.
What is the SMILES notation for 4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one?
The canonical SMILES for 4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one is CC1(C)OC[C@H](C(O)C(O)C(=O)CO)O1.
What is the InChIKey of 4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one?
The InChIKey is PGECRVKNFCXDOY-JECWYVHBSA-N. The full InChI is InChI=1S/C9H16O6/c1-9(2)14-4-6(15-9)8(13)7(12)5(11)3-10/h6-8,10,12-13H,3-4H2,1-2H3/t6-,7?,8?/m1/s1.
What are the key properties of 4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one?
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one has a molecular weight of 220.22 g/mol, XLogP of -1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one is sourced from PubChem (CID 101217854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).