(3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C11H16O3 — CID 134901173

IUPAC(3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@H](O)[C@H]1C=C[C@@H](C)[C@@H]2C(=O)OC[C@@H]12
InChIInChI=1S/C11H16O3/c1-6-3-4-8(7(2)12)9-5-14-11(13)10(6)9/h3-4,6-10,12H,5H2,1-2H3/t6-,7+,8-,9+,10+/m1/s1
InChIKeyQBUZXDBDNVMGOD-KGDYZURWSA-N
MW196.25 g/mol
LogP0.98
Rot. Bonds1

About (3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 134901173) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID134901173
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@H](O)[C@H]1C=C[C@@H](C)[C@@H]2C(=O)OC[C@@H]12
InChIInChI=1S/C11H16O3/c1-6-3-4-8(7(2)12)9-5-14-11(13)10(6)9/h3-4,6-10,12H,5H2,1-2H3/t6-,7+,8-,9+,10+/m1/s1
InChIKeyQBUZXDBDNVMGOD-KGDYZURWSA-N
XLogP0.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.98
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 (3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 134901173) is (3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is C[C@H](O)[C@H]1C=C[C@@H](C)[C@@H]2C(=O)OC[C@@H]12.
What is the InChIKey of (3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is QBUZXDBDNVMGOD-KGDYZURWSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-3-4-8(7(2)12)9-5-14-11(13)10(6)9/h3-4,6-10,12H,5H2,1-2H3/t6-,7+,8-,9+,10+/m1/s1.
What are the key properties of (3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 196.25 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aS)-4-[(1S)-1-hydroxyethyl]-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 134901173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).