3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one

C10H18O6 — CID 57292358

IUPAC3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one
SMILESCC1(C)O[C@H](CO)[C@H](C(=O)CC(O)CO)O1
InChIInChI=1S/C10H18O6/c1-10(2)15-8(5-12)9(16-10)7(14)3-6(13)4-11/h6,8-9,11-13H,3-5H2,1-2H3/t6?,8-,9+/m1/s1
InChIKeyDPOSJKMAVWAIRQ-UOWBCLSMSA-N
MW234.25 g/mol
LogP-1.19
Rot. Bonds5

About 3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one

3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one (PubChem CID 57292358) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one.

Molecular Properties

Compound Name3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one
PubChem CID57292358
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one
SMILESCC1(C)O[C@H](CO)[C@H](C(=O)CC(O)CO)O1
InChIInChI=1S/C10H18O6/c1-10(2)15-8(5-12)9(16-10)7(14)3-6(13)4-11/h6,8-9,11-13H,3-5H2,1-2H3/t6?,8-,9+/m1/s1
InChIKeyDPOSJKMAVWAIRQ-UOWBCLSMSA-N
XLogP-1.19
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one with MolForge

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Related Compounds

3-Ketosucrose
CID 440773
Inulobiose
CID 21155828
3-Pentanone, 1-hydroxy-4,4-dimethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-, (R*,S*)-
CID 17844179
Beta-D-Threo-Hexo-2,4-Diulo-2,5-Furanose
CID 44602370
alpha-D-3-Ketogluco-1,4-furanose
CID 101139752
D-Araf(b1-1?)keto-Fru
CID 5460149
[(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate
CID 42643571
Acetylsaccharose
CID 129641662
[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl] heptyl carbonate
CID 44276402
(2R,5R)-2-hydroxy-2,5-bis(hydroxymethyl)oxolane-3,4-dione
CID 11987831
(4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 11345980
(2R,3R,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-one
CID 11356204

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one?
The IUPAC name of 3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one (CID 57292358) is 3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one.
What is the SMILES notation for 3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one?
The canonical SMILES for 3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one is CC1(C)O[C@H](CO)[C@H](C(=O)CC(O)CO)O1.
What is the InChIKey of 3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one?
The InChIKey is DPOSJKMAVWAIRQ-UOWBCLSMSA-N. The full InChI is InChI=1S/C10H18O6/c1-10(2)15-8(5-12)9(16-10)7(14)3-6(13)4-11/h6,8-9,11-13H,3-5H2,1-2H3/t6?,8-,9+/m1/s1.
What are the key properties of 3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one?
3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one has a molecular weight of 234.25 g/mol, XLogP of -1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-1-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one is sourced from PubChem (CID 57292358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).