(3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C8H13NO2 — CID 15504433

IUPAC(3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESN[C@@H]1C(=O)O[C@H]2CCCC[C@H]21
InChIInChI=1S/C8H13NO2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h5-7H,1-4,9H2/t5-,6+,7+/m1/s1
InChIKeyCKKRRBCLOQRYDC-VQVTYTSYSA-N
MW155.20 g/mol
LogP0.43
Rot. Bonds

About (3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

(3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 15504433) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID15504433
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESN[C@@H]1C(=O)O[C@H]2CCCC[C@H]21
InChIInChI=1S/C8H13NO2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h5-7H,1-4,9H2/t5-,6+,7+/m1/s1
InChIKeyCKKRRBCLOQRYDC-VQVTYTSYSA-N
XLogP0.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 15504433) is (3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is N[C@@H]1C(=O)O[C@H]2CCCC[C@H]21.
What is the InChIKey of (3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is CKKRRBCLOQRYDC-VQVTYTSYSA-N. The full InChI is InChI=1S/C8H13NO2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h5-7H,1-4,9H2/t5-,6+,7+/m1/s1.
What are the key properties of (3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 155.20 g/mol, XLogP of 0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aS)-3-amino-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 15504433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).