(3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

C11H16O3 — CID 10655495

IUPAC(3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESO=C1OC[C@@H]2CCCC[C@]12C[C@@H]1CO1
InChIInChI=1S/C11H16O3/c12-10-11(5-9-7-13-9)4-2-1-3-8(11)6-14-10/h8-9H,1-7H2/t8-,9+,11+/m0/s1
InChIKeyQKFKAKWMRPGMNC-IQJOONFLSA-N
MW196.25 g/mol
LogP1.51
Rot. Bonds2

About (3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

(3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 10655495) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID10655495
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESO=C1OC[C@@H]2CCCC[C@]12C[C@@H]1CO1
InChIInChI=1S/C11H16O3/c12-10-11(5-9-7-13-9)4-2-1-3-8(11)6-14-10/h8-9H,1-7H2/t8-,9+,11+/m0/s1
InChIKeyQKFKAKWMRPGMNC-IQJOONFLSA-N
XLogP1.51
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 10655495) is (3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is O=C1OC[C@@H]2CCCC[C@]12C[C@@H]1CO1.
What is the InChIKey of (3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is QKFKAKWMRPGMNC-IQJOONFLSA-N. The full InChI is InChI=1S/C11H16O3/c12-10-11(5-9-7-13-9)4-2-1-3-8(11)6-14-10/h8-9H,1-7H2/t8-,9+,11+/m0/s1.
What are the key properties of (3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
(3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 196.25 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 10655495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).