(3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one

C9H11IO3 — CID 139191755

IUPAC(3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one
SMILESO=C1O[C@@H](CI)[C@@H]2C=CCC[C@]12O
InChIInChI=1S/C9H11IO3/c10-5-7-6-3-1-2-4-9(6,12)8(11)13-7/h1,3,6-7,12H,2,4-5H2/t6-,7-,9+/m0/s1
InChIKeyOLRJLSRDDJDMIP-ACLDMZEESA-N
MW294.09 g/mol
LogP1.04
Rot. Bonds1

About (3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one

(3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 139191755) has the molecular formula C9H11IO3 and a molecular weight of 294.09 g/mol. Its IUPAC name is (3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID139191755
Molecular FormulaC9H11IO3
Molecular Weight294.09 g/mol
Exact Mass293.98
IUPAC Name(3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one
SMILESO=C1O[C@@H](CI)[C@@H]2C=CCC[C@]12O
InChIInChI=1S/C9H11IO3/c10-5-7-6-3-1-2-4-9(6,12)8(11)13-7/h1,3,6-7,12H,2,4-5H2/t6-,7-,9+/m0/s1
InChIKeyOLRJLSRDDJDMIP-ACLDMZEESA-N
XLogP1.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one (CID 139191755) is (3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one is O=C1O[C@@H](CI)[C@@H]2C=CCC[C@]12O.
What is the InChIKey of (3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is OLRJLSRDDJDMIP-ACLDMZEESA-N. The full InChI is InChI=1S/C9H11IO3/c10-5-7-6-3-1-2-4-9(6,12)8(11)13-7/h1,3,6-7,12H,2,4-5H2/t6-,7-,9+/m0/s1.
What are the key properties of (3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one?
(3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 294.09 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 139191755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).