(2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine

C18H20O2 — CID 11300160

IUPAC(2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine
SMILESC1=C[C@@H]2OO[C@H](C3CCCCC3)C=C2c2ccccc21
InChIInChI=1S/C18H20O2/c1-2-7-14(8-3-1)18-12-16-15-9-5-4-6-13(15)10-11-17(16)19-20-18/h4-6,9-12,14,17-18H,1-3,7-8H2/t17-,18-/m0/s1
InChIKeyMSMRCLBTHIKWIB-ROUUACIJSA-N
MW268.36 g/mol
LogP4.38
Rot. Bonds1

About (2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine

(2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine (PubChem CID 11300160) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine.

Molecular Properties

Compound Name(2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine
PubChem CID11300160
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine
SMILESC1=C[C@@H]2OO[C@H](C3CCCCC3)C=C2c2ccccc21
InChIInChI=1S/C18H20O2/c1-2-7-14(8-3-1)18-12-16-15-9-5-4-6-13(15)10-11-17(16)19-20-18/h4-6,9-12,14,17-18H,1-3,7-8H2/t17-,18-/m0/s1
InChIKeyMSMRCLBTHIKWIB-ROUUACIJSA-N
XLogP4.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine?
The IUPAC name of (2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine (CID 11300160) is (2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine.
What is the SMILES notation for (2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine?
The canonical SMILES for (2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine is C1=C[C@@H]2OO[C@H](C3CCCCC3)C=C2c2ccccc21.
What is the InChIKey of (2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine?
The InChIKey is MSMRCLBTHIKWIB-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20O2/c1-2-7-14(8-3-1)18-12-16-15-9-5-4-6-13(15)10-11-17(16)19-20-18/h4-6,9-12,14,17-18H,1-3,7-8H2/t17-,18-/m0/s1.
What are the key properties of (2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine?
(2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine has a molecular weight of 268.36 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS)-2-cyclohexyl-2,4a-dihydrobenzo[f][1,2]benzodioxine is sourced from PubChem (CID 11300160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).