(3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol

C8H12O3 — CID 44567078

IUPAC(3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol
SMILESOC1C=C[C@]2(O)CCO[C@@H]2C1
InChIInChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,6-7,9-10H,3-5H2/t6?,7-,8+/m1/s1
InChIKeySWUWGVKRMOEGEN-VVXQKDJTSA-N
MW156.18 g/mol
LogP-0.17
Rot. Bonds

About (3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol

(3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol (PubChem CID 44567078) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol.

Molecular Properties

Compound Name(3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol
PubChem CID44567078
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol
SMILESOC1C=C[C@]2(O)CCO[C@@H]2C1
InChIInChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,6-7,9-10H,3-5H2/t6?,7-,8+/m1/s1
InChIKeySWUWGVKRMOEGEN-VVXQKDJTSA-N
XLogP-0.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate
CID 44567079
(3aS,6R,7aS)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol
CID 101921142
3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol
CID 14237489
(6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate
CID 14237490
(1S,2R,4S)-2-ethenyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 14661575
(3aR,6S,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol
CID 101921143
(1R,3S,4S,7R)-1-ethyl-3-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-ol
CID 59638538
1,3a,4a,5,8,8a-Hexahydrocyclopenta[b][1]benzofuran-1,8b-diol
CID 68055771
2-(1-Hydroxyethyl)-2,3,3a,4,7,7a-hexahydro-1-benzofuran-7-ol
CID 68199951
(2R,3R,4S,5R)-2-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 69529152
1,2-Dioxaspiro[4.5]dec-6-en-8-ol
CID 89052308
(3aR,6R)-2-methyl-2,3,6,6a-tetrahydrocyclopenta[b]furan-3a,6-diol
CID 89286343

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol?
The IUPAC name of (3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol (CID 44567078) is (3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol.
What is the SMILES notation for (3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol?
The canonical SMILES for (3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol is OC1C=C[C@]2(O)CCO[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol?
The InChIKey is SWUWGVKRMOEGEN-VVXQKDJTSA-N. The full InChI is InChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,6-7,9-10H,3-5H2/t6?,7-,8+/m1/s1.
What are the key properties of (3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol?
(3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol has a molecular weight of 156.18 g/mol, XLogP of -0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol is sourced from PubChem (CID 44567078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).