(5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol

C19H28O3 — CID 57006962

IUPAC(5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol
SMILESCCCC[C@@]1(O)CC[C@@H]2c3cc(O)c(CCC)cc3O[C@H]2C1
InChIInChI=1S/C19H28O3/c1-3-5-8-19(21)9-7-14-15-11-16(20)13(6-4-2)10-17(15)22-18(14)12-19/h10-11,14,18,20-21H,3-9,12H2,1-2H3/t14-,18+,19-/m1/s1
InChIKeyZKDKFRGYOHMGEW-MDASCCDHSA-N
MW304.43 g/mol
LogP4.29
Rot. Bonds5

About (5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol

(5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol (PubChem CID 57006962) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol.

Molecular Properties

Compound Name(5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol
PubChem CID57006962
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol
SMILESCCCC[C@@]1(O)CC[C@@H]2c3cc(O)c(CCC)cc3O[C@H]2C1
InChIInChI=1S/C19H28O3/c1-3-5-8-19(21)9-7-14-15-11-16(20)13(6-4-2)10-17(15)22-18(14)12-19/h10-11,14,18,20-21H,3-9,12H2,1-2H3/t14-,18+,19-/m1/s1
InChIKeyZKDKFRGYOHMGEW-MDASCCDHSA-N
XLogP4.29
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol?
The IUPAC name of (5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol (CID 57006962) is (5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol.
What is the SMILES notation for (5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol?
The canonical SMILES for (5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol is CCCC[C@@]1(O)CC[C@@H]2c3cc(O)c(CCC)cc3O[C@H]2C1.
What is the InChIKey of (5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol?
The InChIKey is ZKDKFRGYOHMGEW-MDASCCDHSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-5-8-19(21)9-7-14-15-11-16(20)13(6-4-2)10-17(15)22-18(14)12-19/h10-11,14,18,20-21H,3-9,12H2,1-2H3/t14-,18+,19-/m1/s1.
What are the key properties of (5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol?
(5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol has a molecular weight of 304.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7R,9aR)-7-butyl-3-propyl-6,8,9,9a-tetrahydro-5aH-dibenzofuran-2,7-diol is sourced from PubChem (CID 57006962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).