3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one

C10H14O5 — CID 11298842

IUPAC3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one
SMILESCC1(C)OC[C@H]([C@@H](O)C2=CC(=O)OC2)O1
InChIInChI=1S/C10H14O5/c1-10(2)14-5-7(15-10)9(12)6-3-8(11)13-4-6/h3,7,9,12H,4-5H2,1-2H3/t7-,9+/m1/s1
InChIKeyBPAZNBYONXOXTM-APPZFPTMSA-N
MW214.22 g/mol
LogP-0.02
Rot. Bonds2

About 3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one

3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one (PubChem CID 11298842) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one
PubChem CID11298842
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one
SMILESCC1(C)OC[C@H]([C@@H](O)C2=CC(=O)OC2)O1
InChIInChI=1S/C10H14O5/c1-10(2)14-5-7(15-10)9(12)6-3-8(11)13-4-6/h3,7,9,12H,4-5H2,1-2H3/t7-,9+/m1/s1
InChIKeyBPAZNBYONXOXTM-APPZFPTMSA-N
XLogP-0.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Aruncin A
CID 54586593
3-[(1S,2S)-1,2-dihydroxy-4-methylpent-3-enyl]-2H-furan-5-one
CID 163007523
Aspersclerolide B
CID 146682629
6,8-Dihydroxy-9-(hydroxymethyl)-4-methyl-1,10-dioxaspiro[4.5]dec-3-en-2-one
CID 163189855
3-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one
CID 10680117
4-(1,2,3-Trihydroxypropyl)-2(5h)-furanone
CID 85221597
ethyl (Z)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 5469056
(2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one
CID 10846279
2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate
CID 11379503
(2S)-2-[(1R)-1-hydroxy-2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one
CID 72163503
methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 101161320
ethyl (Z)-3-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134855351

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one?
The IUPAC name of 3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one (CID 11298842) is 3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one?
The canonical SMILES for 3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one is CC1(C)OC[C@H]([C@@H](O)C2=CC(=O)OC2)O1.
What is the InChIKey of 3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one?
The InChIKey is BPAZNBYONXOXTM-APPZFPTMSA-N. The full InChI is InChI=1S/C10H14O5/c1-10(2)14-5-7(15-10)9(12)6-3-8(11)13-4-6/h3,7,9,12H,4-5H2,1-2H3/t7-,9+/m1/s1.
What are the key properties of 3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one?
3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one has a molecular weight of 214.22 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one is sourced from PubChem (CID 11298842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).