(2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one

C13H20O3 — CID 163185175

IUPAC(2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one
SMILESC[C@H](O)[C@@H]1C=C2C(C)(C)CC(=O)C[C@]2(C)O1
InChIInChI=1S/C13H20O3/c1-8(14)10-5-11-12(2,3)6-9(15)7-13(11,4)16-10/h5,8,10,14H,6-7H2,1-4H3/t8-,10-,13-/m0/s1
InChIKeyGQMVJMPTJNNDRV-FWDPORAESA-N
MW224.30 g/mol
LogP1.84
Rot. Bonds1

About (2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one

(2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one (PubChem CID 163185175) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one.

Molecular Properties

Compound Name(2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one
PubChem CID163185175
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one
SMILESC[C@H](O)[C@@H]1C=C2C(C)(C)CC(=O)C[C@]2(C)O1
InChIInChI=1S/C13H20O3/c1-8(14)10-5-11-12(2,3)6-9(15)7-13(11,4)16-10/h5,8,10,14H,6-7H2,1-4H3/t8-,10-,13-/m0/s1
InChIKeyGQMVJMPTJNNDRV-FWDPORAESA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one?
The IUPAC name of (2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one (CID 163185175) is (2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one.
What is the SMILES notation for (2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one?
The canonical SMILES for (2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one is C[C@H](O)[C@@H]1C=C2C(C)(C)CC(=O)C[C@]2(C)O1.
What is the InChIKey of (2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one?
The InChIKey is GQMVJMPTJNNDRV-FWDPORAESA-N. The full InChI is InChI=1S/C13H20O3/c1-8(14)10-5-11-12(2,3)6-9(15)7-13(11,4)16-10/h5,8,10,14H,6-7H2,1-4H3/t8-,10-,13-/m0/s1.
What are the key properties of (2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one?
(2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one has a molecular weight of 224.30 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one is sourced from PubChem (CID 163185175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).