2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone

C16H20O5 — CID 154725744

IUPAC2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)C(O)[C@H]1C[C@@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C16H20O5/c1-9-6-4-5-7-10(9)13(17)14(18)11-8-12-15(19-11)21-16(2,3)20-12/h4-7,11-12,14-15,18H,8H2,1-3H3/t11-,12+,14?,15-/m1/s1
InChIKeyIEUQQRYRFFBWPR-BNGAQMRFSA-N
MW292.33 g/mol
LogP1.81
Rot. Bonds3

About 2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone

2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone (PubChem CID 154725744) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
PubChem CID154725744
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)C(O)[C@H]1C[C@@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C16H20O5/c1-9-6-4-5-7-10(9)13(17)14(18)11-8-12-15(19-11)21-16(2,3)20-12/h4-7,11-12,14-15,18H,8H2,1-3H3/t11-,12+,14?,15-/m1/s1
InChIKeyIEUQQRYRFFBWPR-BNGAQMRFSA-N
XLogP1.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
The IUPAC name of 2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone (CID 154725744) is 2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone.
What is the SMILES notation for 2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
The canonical SMILES for 2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)C(O)[C@H]1C[C@@H]2OC(C)(C)O[C@H]2O1.
What is the InChIKey of 2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
The InChIKey is IEUQQRYRFFBWPR-BNGAQMRFSA-N. The full InChI is InChI=1S/C16H20O5/c1-9-6-4-5-7-10(9)13(17)14(18)11-8-12-15(19-11)21-16(2,3)20-12/h4-7,11-12,14-15,18H,8H2,1-3H3/t11-,12+,14?,15-/m1/s1.
What are the key properties of 2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone has a molecular weight of 292.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 154725744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).