(3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione

C13H18O4 — CID 134854909

IUPAC(3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCC(C)[C@@H](O)[C@@]1(C)C=C[C@H]2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C13H18O4/c1-7(2)10(14)13(3)5-4-8-9(6-13)12(16)17-11(8)15/h4-5,7-10,14H,6H2,1-3H3/t8-,9+,10-,13+/m1/s1
InChIKeyHCKVDLYMGNBIPM-COMAGPEQSA-N
MW238.28 g/mol
LogP1.29
Rot. Bonds2

About (3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione

(3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione (PubChem CID 134854909) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
PubChem CID134854909
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCC(C)[C@@H](O)[C@@]1(C)C=C[C@H]2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C13H18O4/c1-7(2)10(14)13(3)5-4-8-9(6-13)12(16)17-11(8)15/h4-5,7-10,14H,6H2,1-3H3/t8-,9+,10-,13+/m1/s1
InChIKeyHCKVDLYMGNBIPM-COMAGPEQSA-N
XLogP1.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of (3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione (CID 134854909) is (3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for (3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione is CC(C)[C@@H](O)[C@@]1(C)C=C[C@H]2C(=O)OC(=O)[C@H]2C1.
What is the InChIKey of (3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is HCKVDLYMGNBIPM-COMAGPEQSA-N. The full InChI is InChI=1S/C13H18O4/c1-7(2)10(14)13(3)5-4-8-9(6-13)12(16)17-11(8)15/h4-5,7-10,14H,6H2,1-3H3/t8-,9+,10-,13+/m1/s1.
What are the key properties of (3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione?
(3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 238.28 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 134854909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).