2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

C24H26ClNO6 — CID 68934417

IUPAC2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(C)(C)CN1C(=O)[C@@H](CC(=O)O)O[C@H](c2ccc3cc2OCCO3)c2cc(Cl)ccc21
InChIInChI=1S/C24H26ClNO6/c1-24(2,3)13-26-18-7-4-14(25)10-17(18)22(32-20(23(26)29)12-21(27)28)16-6-5-15-11-19(16)31-9-8-30-15/h4-7,10-11,20,22H,8-9,12-13H2,1-3H3,(H,27,28)/t20-,22-/m1/s1
InChIKeyYHEFHPUQYVJABL-IFMALSPDSA-N
MW459.93 g/mol
LogP4.45
Rot. Bonds4

About 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 68934417) has the molecular formula C24H26ClNO6 and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID68934417
Molecular FormulaC24H26ClNO6
Molecular Weight459.93 g/mol
Exact Mass459.14
IUPAC Name2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(C)(C)CN1C(=O)[C@@H](CC(=O)O)O[C@H](c2ccc3cc2OCCO3)c2cc(Cl)ccc21
InChIInChI=1S/C24H26ClNO6/c1-24(2,3)13-26-18-7-4-14(25)10-17(18)22(32-20(23(26)29)12-21(27)28)16-6-5-15-11-19(16)31-9-8-30-15/h4-7,10-11,20,22H,8-9,12-13H2,1-3H3,(H,27,28)/t20-,22-/m1/s1
InChIKeyYHEFHPUQYVJABL-IFMALSPDSA-N
XLogP4.45
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 68934417) is 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is CC(C)(C)CN1C(=O)[C@@H](CC(=O)O)O[C@H](c2ccc3cc2OCCO3)c2cc(Cl)ccc21.
What is the InChIKey of 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is YHEFHPUQYVJABL-IFMALSPDSA-N. The full InChI is InChI=1S/C24H26ClNO6/c1-24(2,3)13-26-18-7-4-14(25)10-17(18)22(32-20(23(26)29)12-21(27)28)16-6-5-15-11-19(16)31-9-8-30-15/h4-7,10-11,20,22H,8-9,12-13H2,1-3H3,(H,27,28)/t20-,22-/m1/s1.
What are the key properties of 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 459.93 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 68934417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).