6-HEX dipivaloate

CAT: 0024-sc-396590Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-396590Size:25 mg

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CAS Number

1166837-63-3

Chemical Information

6-HEX dipivaloate

CAS Number	1166837-63-3
PubChem CID	122174012
IUPAC Name	2',4,4',5',7,7'-hexachloro-3',6'-bis(2,2-dimethylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
Molecular Formula	C31H22Cl6O9
Molecular Weight	751.2
XLogP	9.7
Topological Polar Surface Area	125
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	46
Formal Charge	0
Complexity	1190

SMILES

CC(C)(C)C(=O)OC1=C(C=C2C(=C1Cl)OC3=C(C(=C(C=C3C24C5=C(C(=CC(=C5C(=O)O4)Cl)C(=O)O)Cl)Cl)OC(=O)C(C)(C)C)Cl)Cl

InChI

InChI=1S/C31H22Cl6O9/c1-29(2,3)27(41)44-23-14(33)8-11-21(19(23)36)43-22-12(9-15(34)24(20(22)37)45-28(42)30(4,5)6)31(11)17-16(26(40)46-31)13(32)7-10(18(17)35)25(38)39/h7-9H,1-6H3,(H,38,39)

InChIKey

LMRJBLNHSNIGPW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1166837-63-3

CID: 122174012

Formula: C31H22Cl6O9

MW: 751.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	751.2
XLogP3	9.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	749.936548
Monoisotopic Mass	747.939498
Topological Polar Surface Area	125 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1190
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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6-HEX dipivaloate

Chemical Information

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