(3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one

C14H24O4 — CID 10999681

IUPAC(3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESCC(C)(C)O[C@H]1CCC[C@]2(CO)OC(=O)C[C@]12C
InChIInChI=1S/C14H24O4/c1-12(2,3)17-10-6-5-7-14(9-15)13(10,4)8-11(16)18-14/h10,15H,5-9H2,1-4H3/t10-,13+,14+/m0/s1
InChIKeyIOVSCESHJFVAMP-ZLKJLUDKSA-N
MW256.34 g/mol
LogP2.04
Rot. Bonds2

About (3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one

(3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 10999681) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
PubChem CID10999681
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESCC(C)(C)O[C@H]1CCC[C@]2(CO)OC(=O)C[C@]12C
InChIInChI=1S/C14H24O4/c1-12(2,3)17-10-6-5-7-14(9-15)13(10,4)8-11(16)18-14/h10,15H,5-9H2,1-4H3/t10-,13+,14+/m0/s1
InChIKeyIOVSCESHJFVAMP-ZLKJLUDKSA-N
XLogP2.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-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

Pathylactone A
CID 11357249
(3S,3aS,5aS,6S,9S,9aR,9bS)-6,9,9a-trihydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 101673683
Lactinolide
CID 14336593
Sterebin O
CID 102128883
(3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 10910889
(3aS,6S,7aR)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 11063789
(6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzouran-2-one
CID 139588648
(3aR,6R,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 162983041
Talaromarnine A
CID 170989083
Descinnanoylphyllanthocindiol
CID 125534
4,5-Dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 123761722
7-Hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 152758775

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one (CID 10999681) is (3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one is CC(C)(C)O[C@H]1CCC[C@]2(CO)OC(=O)C[C@]12C.
What is the InChIKey of (3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is IOVSCESHJFVAMP-ZLKJLUDKSA-N. The full InChI is InChI=1S/C14H24O4/c1-12(2,3)17-10-6-5-7-14(9-15)13(10,4)8-11(16)18-14/h10,15H,5-9H2,1-4H3/t10-,13+,14+/m0/s1.
What are the key properties of (3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
(3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 256.34 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-7a-(hydroxymethyl)-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 10999681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).