(11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid

C18H18O3 — CID 129362319

IUPAC(11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
SMILESCC(C)c1ccc2c(c1)[C@@H](C(=O)O)c1ccccc1CO2
InChIInChI=1S/C18H18O3/c1-11(2)12-7-8-16-15(9-12)17(18(19)20)14-6-4-3-5-13(14)10-21-16/h3-9,11,17H,10H2,1-2H3,(H,19,20)/t17-/m0/s1
InChIKeySUPXMXDJSCVHAC-KRWDZBQOSA-N
MW282.34 g/mol
LogP3.92
Rot. Bonds2

About (11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid

(11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid (PubChem CID 129362319) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid.

Molecular Properties

Compound Name(11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
PubChem CID129362319
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
SMILESCC(C)c1ccc2c(c1)[C@@H](C(=O)O)c1ccccc1CO2
InChIInChI=1S/C18H18O3/c1-11(2)12-7-8-16-15(9-12)17(18(19)20)14-6-4-3-5-13(14)10-21-16/h3-9,11,17H,10H2,1-2H3,(H,19,20)/t17-/m0/s1
InChIKeySUPXMXDJSCVHAC-KRWDZBQOSA-N
XLogP3.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid?
The IUPAC name of (11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid (CID 129362319) is (11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid.
What is the SMILES notation for (11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid?
The canonical SMILES for (11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid is CC(C)c1ccc2c(c1)[C@@H](C(=O)O)c1ccccc1CO2.
What is the InChIKey of (11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid?
The InChIKey is SUPXMXDJSCVHAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18O3/c1-11(2)12-7-8-16-15(9-12)17(18(19)20)14-6-4-3-5-13(14)10-21-16/h3-9,11,17H,10H2,1-2H3,(H,19,20)/t17-/m0/s1.
What are the key properties of (11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid?
(11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid is sourced from PubChem (CID 129362319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).