(3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one

C15H22O5 — CID 11219785

IUPAC(3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one
SMILESCC1=C([C@@H]2COC(C)(C)O2)CC[C@]2(CO)C(=O)OC[C@H]12
InChIInChI=1S/C15H22O5/c1-9-10(12-7-19-14(2,3)20-12)4-5-15(8-16)11(9)6-18-13(15)17/h11-12,16H,4-8H2,1-3H3/t11-,12+,15-/m1/s1
InChIKeyMHBNOFGTWJIGQT-TYNCELHUSA-N
MW282.34 g/mol
LogP1.40
Rot. Bonds2

About (3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one

(3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 11219785) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID11219785
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one
SMILESCC1=C([C@@H]2COC(C)(C)O2)CC[C@]2(CO)C(=O)OC[C@H]12
InChIInChI=1S/C15H22O5/c1-9-10(12-7-19-14(2,3)20-12)4-5-15(8-16)11(9)6-18-13(15)17/h11-12,16H,4-8H2,1-3H3/t11-,12+,15-/m1/s1
InChIKeyMHBNOFGTWJIGQT-TYNCELHUSA-N
XLogP1.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 154720439
(2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid
CID 174162129
2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid
CID 174201116
Methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate
CID 5255032
6-(2,2-Dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carbaldehyde
CID 5255033
(3S,3aR,7aR)-3-[(1R)-4-hydroxy-1-(methoxymethoxy)butyl]-3a-(methoxymethoxymethyl)-3,6-dimethyl-5,7a-dihydro-4H-1-benzofuran-2-one
CID 10959672
methyl (3aS,7aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methyl-3-tri(propan-2-yl)silyloxy-3,4,5,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
CID 16111184
(1R,2S,5S,6S,13R)-13-hydroxy-5,9,13-trimethyl-3,12-dioxatricyclo[8.3.0.02,6]tridec-9-en-4-one
CID 21600974
(3aR,7aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 177530416

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one (CID 11219785) is (3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one is CC1=C([C@@H]2COC(C)(C)O2)CC[C@]2(CO)C(=O)OC[C@H]12.
What is the InChIKey of (3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is MHBNOFGTWJIGQT-TYNCELHUSA-N. The full InChI is InChI=1S/C15H22O5/c1-9-10(12-7-19-14(2,3)20-12)4-5-15(8-16)11(9)6-18-13(15)17/h11-12,16H,4-8H2,1-3H3/t11-,12+,15-/m1/s1.
What are the key properties of (3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one?
(3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 282.34 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7a-(hydroxymethyl)-4-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 11219785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).