(6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine

C14H18O — CID 15689069

IUPAC(6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine
SMILESc1ccc2c(c1)C[C@H]1CCCC[C@H]1CO2
InChIInChI=1S/C14H18O/c1-2-7-13-10-15-14-8-4-3-6-12(14)9-11(13)5-1/h3-4,6,8,11,13H,1-2,5,7,9-10H2/t11-,13+/m1/s1
InChIKeyVCNWTHYJTNBECH-YPMHNXCESA-N
MW202.30 g/mol
LogP3.43
Rot. Bonds

About (6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine

(6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine (PubChem CID 15689069) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine.

Molecular Properties

Compound Name(6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine
PubChem CID15689069
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine
SMILESc1ccc2c(c1)C[C@H]1CCCC[C@H]1CO2
InChIInChI=1S/C14H18O/c1-2-7-13-10-15-14-8-4-3-6-12(14)9-11(13)5-1/h3-4,6,8,11,13H,1-2,5,7,9-10H2/t11-,13+/m1/s1
InChIKeyVCNWTHYJTNBECH-YPMHNXCESA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine?
The IUPAC name of (6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine (CID 15689069) is (6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine.
What is the SMILES notation for (6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine?
The canonical SMILES for (6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine is c1ccc2c(c1)C[C@H]1CCCC[C@H]1CO2.
What is the InChIKey of (6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine?
The InChIKey is VCNWTHYJTNBECH-YPMHNXCESA-N. The full InChI is InChI=1S/C14H18O/c1-2-7-13-10-15-14-8-4-3-6-12(14)9-11(13)5-1/h3-4,6,8,11,13H,1-2,5,7,9-10H2/t11-,13+/m1/s1.
What are the key properties of (6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine?
(6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine has a molecular weight of 202.30 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine is sourced from PubChem (CID 15689069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).