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

C8H12O2 — CID 130835373

IUPAC(3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
SMILESO=C1CCC[C@H]2COC[C@@H]12
InChIInChI=1S/C8H12O2/c9-8-3-1-2-6-4-10-5-7(6)8/h6-7H,1-5H2/t6-,7+/m0/s1
InChIKeyFYPDSAKXZBOZIH-NKWVEPMBSA-N
MW140.18 g/mol
LogP1.00
Rot. Bonds

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

(3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one (PubChem CID 130835373) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one.

Molecular Properties

Compound Name(3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
PubChem CID130835373
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
SMILESO=C1CCC[C@H]2COC[C@@H]12
InChIInChI=1S/C8H12O2/c9-8-3-1-2-6-4-10-5-7(6)8/h6-7H,1-5H2/t6-,7+/m0/s1
InChIKeyFYPDSAKXZBOZIH-NKWVEPMBSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one
CID 126975973
(4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione
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3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione
CID 13403967
(3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one
CID 55301354
4-ethyl-2-(oxan-3-yl)cyclohexan-1-one
CID 107135375
(3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane
CID 142000455
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
CID 102063189
(8S)-bicyclo[6.1.0]nonan-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one?
The IUPAC name of (3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one (CID 130835373) is (3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one.
What is the SMILES notation for (3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one?
The canonical SMILES for (3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one is O=C1CCC[C@H]2COC[C@@H]12.
What is the InChIKey of (3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one?
The InChIKey is FYPDSAKXZBOZIH-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H12O2/c9-8-3-1-2-6-4-10-5-7(6)8/h6-7H,1-5H2/t6-,7+/m0/s1.
What are the key properties of (3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one?
(3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one has a molecular weight of 140.18 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one is sourced from PubChem (CID 130835373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).