(7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one

C8H8O2 — CID 118704889

IUPAC(7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one
SMILESO=C1CC2C=CC=C[C@H]2O1
InChIInChI=1S/C8H8O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4,6-7H,5H2/t6?,7-/m1/s1
InChIKeyNGZFKZDNHHHFMO-COBSHVIPSA-N
MW136.15 g/mol
LogP1.04
Rot. Bonds

About (7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one

(7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one (PubChem CID 118704889) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is (7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one
PubChem CID118704889
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name(7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one
SMILESO=C1CC2C=CC=C[C@H]2O1
InChIInChI=1S/C8H8O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4,6-7H,5H2/t6?,7-/m1/s1
InChIKeyNGZFKZDNHHHFMO-COBSHVIPSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one?
The IUPAC name of (7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one (CID 118704889) is (7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one?
The canonical SMILES for (7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one is O=C1CC2C=CC=C[C@H]2O1.
What is the InChIKey of (7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one?
The InChIKey is NGZFKZDNHHHFMO-COBSHVIPSA-N. The full InChI is InChI=1S/C8H8O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4,6-7H,5H2/t6?,7-/m1/s1.
What are the key properties of (7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one?
(7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one has a molecular weight of 136.15 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3a,7a-dihydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 118704889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).