(3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran

C14H22O2 — CID 135037149

IUPAC(3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran
SMILESC1=C[C@H]2CC(OC3CCCCC3)O[C@H]2CC1
InChIInChI=1S/C14H22O2/c1-2-7-12(8-3-1)15-14-10-11-6-4-5-9-13(11)16-14/h4,6,11-14H,1-3,5,7-10H2/t11-,13-,14?/m0/s1
InChIKeyLJBXVQMKTNBGQO-ULVQEXTCSA-N
MW222.33 g/mol
LogP3.42
Rot. Bonds2

About (3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran

(3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran (PubChem CID 135037149) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran.

Molecular Properties

Compound Name(3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran
PubChem CID135037149
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran
SMILESC1=C[C@H]2CC(OC3CCCCC3)O[C@H]2CC1
InChIInChI=1S/C14H22O2/c1-2-7-12(8-3-1)15-14-10-11-6-4-5-9-13(11)16-14/h4,6,11-14H,1-3,5,7-10H2/t11-,13-,14?/m0/s1
InChIKeyLJBXVQMKTNBGQO-ULVQEXTCSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran?
The IUPAC name of (3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran (CID 135037149) is (3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran.
What is the SMILES notation for (3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran?
The canonical SMILES for (3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran is C1=C[C@H]2CC(OC3CCCCC3)O[C@H]2CC1.
What is the InChIKey of (3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran?
The InChIKey is LJBXVQMKTNBGQO-ULVQEXTCSA-N. The full InChI is InChI=1S/C14H22O2/c1-2-7-12(8-3-1)15-14-10-11-6-4-5-9-13(11)16-14/h4,6,11-14H,1-3,5,7-10H2/t11-,13-,14?/m0/s1.
What are the key properties of (3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran?
(3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran has a molecular weight of 222.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran is sourced from PubChem (CID 135037149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).