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

C8H12O2 — CID 13000825

IUPAC(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C8H12O2/c9-8-5-6-3-1-2-4-7(6)10-8/h6-7H,1-5H2/t6-,7+/m0/s1
InChIKeyAQKZNTBBGPQPBG-NKWVEPMBSA-N
MW140.18 g/mol
LogP1.49
Rot. Bonds

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

(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 13000825) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID13000825
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C8H12O2/c9-8-5-6-3-1-2-4-7(6)10-8/h6-7H,1-5H2/t6-,7+/m0/s1
InChIKeyAQKZNTBBGPQPBG-NKWVEPMBSA-N
XLogP1.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 13000825) is (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is O=C1C[C@@H]2CCCC[C@H]2O1.
What is the InChIKey of (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is AQKZNTBBGPQPBG-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H12O2/c9-8-5-6-3-1-2-4-7(6)10-8/h6-7H,1-5H2/t6-,7+/m0/s1.
What are the key properties of (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 13000825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).