(5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

C13H20O3 — CID 135034774

IUPAC(5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCC1=C2C[C@@H](C(C)(C)C)CC[C@]2(O)OC1=O
InChIInChI=1S/C13H20O3/c1-8-10-7-9(12(2,3)4)5-6-13(10,15)16-11(8)14/h9,15H,5-7H2,1-4H3/t9-,13-/m0/s1
InChIKeyABGQDXHEPONMMP-ZANVPECISA-N
MW224.30 g/mol
LogP2.39
Rot. Bonds

About (5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

(5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (PubChem CID 135034774) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID135034774
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCC1=C2C[C@@H](C(C)(C)C)CC[C@]2(O)OC1=O
InChIInChI=1S/C13H20O3/c1-8-10-7-9(12(2,3)4)5-6-13(10,15)16-11(8)14/h9,15H,5-7H2,1-4H3/t9-,13-/m0/s1
InChIKeyABGQDXHEPONMMP-ZANVPECISA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (CID 135034774) is (5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is CC1=C2C[C@@H](C(C)(C)C)CC[C@]2(O)OC1=O.
What is the InChIKey of (5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The InChIKey is ABGQDXHEPONMMP-ZANVPECISA-N. The full InChI is InChI=1S/C13H20O3/c1-8-10-7-9(12(2,3)4)5-6-13(10,15)16-11(8)14/h9,15H,5-7H2,1-4H3/t9-,13-/m0/s1.
What are the key properties of (5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
(5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 135034774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).