6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione

C14H18O6 — CID 176514072

IUPAC6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione
SMILESCC1(C)OC2[C@@H](CO)O[C@@H](C3C=CC(=O)CC3=O)[C@H]2O1
InChIInChI=1S/C14H18O6/c1-14(2)19-12-10(6-15)18-11(13(12)20-14)8-4-3-7(16)5-9(8)17/h3-4,8,10-13,15H,5-6H2,1-2H3/t8?,10-,11+,12?,13-/m1/s1
InChIKeyYUMMQSNJBHDWHY-GJCHWOHRSA-N
MW282.29 g/mol
LogP-0.02
Rot. Bonds2

About 6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione

6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione (PubChem CID 176514072) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione
PubChem CID176514072
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione
SMILESCC1(C)OC2[C@@H](CO)O[C@@H](C3C=CC(=O)CC3=O)[C@H]2O1
InChIInChI=1S/C14H18O6/c1-14(2)19-12-10(6-15)18-11(13(12)20-14)8-4-3-7(16)5-9(8)17/h3-4,8,10-13,15H,5-6H2,1-2H3/t8?,10-,11+,12?,13-/m1/s1
InChIKeyYUMMQSNJBHDWHY-GJCHWOHRSA-N
XLogP-0.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione?
The IUPAC name of 6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione (CID 176514072) is 6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione is CC1(C)OC2[C@@H](CO)O[C@@H](C3C=CC(=O)CC3=O)[C@H]2O1.
What is the InChIKey of 6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione?
The InChIKey is YUMMQSNJBHDWHY-GJCHWOHRSA-N. The full InChI is InChI=1S/C14H18O6/c1-14(2)19-12-10(6-15)18-11(13(12)20-14)8-4-3-7(16)5-9(8)17/h3-4,8,10-13,15H,5-6H2,1-2H3/t8?,10-,11+,12?,13-/m1/s1.
What are the key properties of 6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione?
6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione has a molecular weight of 282.29 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 176514072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).