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

C8H12O3 — CID 155761046

IUPAC(1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one
SMILESO=C1CC[C@@H]2[C@@H](CO[C@H]2O)C1
InChIInChI=1S/C8H12O3/c9-6-1-2-7-5(3-6)4-11-8(7)10/h5,7-8,10H,1-4H2/t5-,7-,8-/m1/s1
InChIKeyLBNVUVIFAYQXMC-LPBLVHEISA-N
MW156.18 g/mol
LogP0.32
Rot. Bonds

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

(1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one (PubChem CID 155761046) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one.

Molecular Properties

Compound Name(1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one
PubChem CID155761046
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one
SMILESO=C1CC[C@@H]2[C@@H](CO[C@H]2O)C1
InChIInChI=1S/C8H12O3/c9-6-1-2-7-5(3-6)4-11-8(7)10/h5,7-8,10H,1-4H2/t5-,7-,8-/m1/s1
InChIKeyLBNVUVIFAYQXMC-LPBLVHEISA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one with MolForge

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Related Compounds

(1R,3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-1-ol
CID 11083994
(4aS,7S,8aS)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 12839726
2,4,5,6,7,8,9,10,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 90303644
(1R,5S)-3-oxabicyclo[3.1.0]hexan-2-ol
CID 130756816
(9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one
CID 67931978
5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol
CID 142144963
6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 85416030
(4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 100995167
(5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one
CID 118900391
4-(4-hydroxycyclohexyl)cyclohexan-1-one
CID 10198069
3-cyclohexylcyclopentan-1-one
CID 11105726
5-(3-oxocyclopentyl)oxolan-2-one
CID 58454728

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one?
The IUPAC name of (1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one (CID 155761046) is (1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one.
What is the SMILES notation for (1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one?
The canonical SMILES for (1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one is O=C1CC[C@@H]2[C@@H](CO[C@H]2O)C1.
What is the InChIKey of (1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one?
The InChIKey is LBNVUVIFAYQXMC-LPBLVHEISA-N. The full InChI is InChI=1S/C8H12O3/c9-6-1-2-7-5(3-6)4-11-8(7)10/h5,7-8,10H,1-4H2/t5-,7-,8-/m1/s1.
What are the key properties of (1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one?
(1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one has a molecular weight of 156.18 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one is sourced from PubChem (CID 155761046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).