2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one

C9H12O5 — CID 14525638

IUPAC2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one
SMILESCC1(C)OCC(C2C=C(O)C(=O)O2)O1
InChIInChI=1S/C9H12O5/c1-9(2)12-4-7(14-9)6-3-5(10)8(11)13-6/h3,6-7,10H,4H2,1-2H3
InChIKeyBFZXXJMAEAVXIR-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.51
Rot. Bonds1

About 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one

2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one (PubChem CID 14525638) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one
PubChem CID14525638
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one
SMILESCC1(C)OCC(C2C=C(O)C(=O)O2)O1
InChIInChI=1S/C9H12O5/c1-9(2)12-4-7(14-9)6-3-5(10)8(11)13-6/h3,6-7,10H,4H2,1-2H3
InChIKeyBFZXXJMAEAVXIR-UHFFFAOYSA-N
XLogP0.51
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxy-2H-furan-5-one
CID 54676508
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 118358907
5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one
CID 71050942
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 51575377
7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 537482
(4aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 53362287
(3aR,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolan-2-one
CID 71204937
(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 59875119
(4S,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 45039607
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one (CID 14525638) is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one is CC1(C)OCC(C2C=C(O)C(=O)O2)O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one?
The InChIKey is BFZXXJMAEAVXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-9(2)12-4-7(14-9)6-3-5(10)8(11)13-6/h3,6-7,10H,4H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one?
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one has a molecular weight of 200.19 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one is sourced from PubChem (CID 14525638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).