(7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one

C13H22O3 — CID 91747315

IUPAC(7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one
SMILESCC(O)C1O[C@]2(C)CCCC(C)(C)C2C1=O
InChIInChI=1S/C13H22O3/c1-8(14)10-9(15)11-12(2,3)6-5-7-13(11,4)16-10/h8,10-11,14H,5-7H2,1-4H3/t8?,10?,11?,13-/m1/s1
InChIKeyWELWHPPZYFUSEF-KIEYTJIHSA-N
MW226.32 g/mol
LogP1.92
Rot. Bonds1

About (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one

(7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one (PubChem CID 91747315) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one.

Molecular Properties

Compound Name(7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one
PubChem CID91747315
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one
SMILESCC(O)C1O[C@]2(C)CCCC(C)(C)C2C1=O
InChIInChI=1S/C13H22O3/c1-8(14)10-9(15)11-12(2,3)6-5-7-13(11,4)16-10/h8,10-11,14H,5-7H2,1-4H3/t8?,10?,11?,13-/m1/s1
InChIKeyWELWHPPZYFUSEF-KIEYTJIHSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one?
The IUPAC name of (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one (CID 91747315) is (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one.
What is the SMILES notation for (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one?
The canonical SMILES for (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one is CC(O)C1O[C@]2(C)CCCC(C)(C)C2C1=O.
What is the InChIKey of (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one?
The InChIKey is WELWHPPZYFUSEF-KIEYTJIHSA-N. The full InChI is InChI=1S/C13H22O3/c1-8(14)10-9(15)11-12(2,3)6-5-7-13(11,4)16-10/h8,10-11,14H,5-7H2,1-4H3/t8?,10?,11?,13-/m1/s1.
What are the key properties of (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one?
(7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one has a molecular weight of 226.32 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-3-one is sourced from PubChem (CID 91747315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).