7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid

C20H28O3 — CID 75051768

IUPAC7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CCCC1(C)C(=O)O)O2
InChIInChI=1S/C20H28O3/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,18(21)22)10-5-11-20(17,4)23-16/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)
InChIKeyGCTKCJZLGLQMMV-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.78
Rot. Bonds2

About 7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid

7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid (PubChem CID 75051768) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid.

Molecular Properties

Compound Name7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid
PubChem CID75051768
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CCCC1(C)C(=O)O)O2
InChIInChI=1S/C20H28O3/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,18(21)22)10-5-11-20(17,4)23-16/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)
InChIKeyGCTKCJZLGLQMMV-UHFFFAOYSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid?
The IUPAC name of 7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid (CID 75051768) is 7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid.
What is the SMILES notation for 7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid?
The canonical SMILES for 7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid is CC(C)c1ccc2c(c1)CCC1C(C)(CCCC1(C)C(=O)O)O2.
What is the InChIKey of 7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid?
The InChIKey is GCTKCJZLGLQMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,18(21)22)10-5-11-20(17,4)23-16/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22).
What are the key properties of 7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid?
7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10a-dimethyl-3-propan-2-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1]benzoxepine-7-carboxylic acid is sourced from PubChem (CID 75051768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).