(2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran

C13H24O2 — CID 99942030

IUPAC(2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
SMILESCCO[C@@H]1C[C@@H]2[C@@H](C)CC(C)(C)C[C@H]2O1
InChIInChI=1S/C13H24O2/c1-5-14-12-6-10-9(2)7-13(3,4)8-11(10)15-12/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12-/m0/s1
InChIKeyVREOJYIRUMYBBF-QCNOEVLYSA-N
MW212.33 g/mol
LogP3.21
Rot. Bonds2

About (2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran

(2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran (PubChem CID 99942030) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
PubChem CID99942030
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
SMILESCCO[C@@H]1C[C@@H]2[C@@H](C)CC(C)(C)C[C@H]2O1
InChIInChI=1S/C13H24O2/c1-5-14-12-6-10-9(2)7-13(3,4)8-11(10)15-12/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12-/m0/s1
InChIKeyVREOJYIRUMYBBF-QCNOEVLYSA-N
XLogP3.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran 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 (2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
The IUPAC name of (2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran (CID 99942030) is (2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran.
What is the SMILES notation for (2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
The canonical SMILES for (2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran is CCO[C@@H]1C[C@@H]2[C@@H](C)CC(C)(C)C[C@H]2O1.
What is the InChIKey of (2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
The InChIKey is VREOJYIRUMYBBF-QCNOEVLYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-14-12-6-10-9(2)7-13(3,4)8-11(10)15-12/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12-/m0/s1.
What are the key properties of (2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
(2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran has a molecular weight of 212.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4S,7aR)-2-ethoxy-4,6,6-trimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran is sourced from PubChem (CID 99942030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).