Hexestrol-d6

CAT: 0926-QYB47612-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-QYB47612-01Size:5 mg

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CAS Number

1215476-12-2

Smiles

CCC (C1=CC=C (C=C1) O) C (CC) C2=CC=C (C=C2) O

Molecular Formula

C18H22O2

Molecular Weight

276.4 g/mol

Controlled

Chemical Information

Hexestrol-d6

CAS Number	1215476-12-2
PubChem CID	46781693
IUPAC Name	4-[1,1,1,6,6,6-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol
Molecular Formula	C18H22O2
Molecular Weight	276.4
XLogP	5.2
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	20
Formal Charge	0
Complexity	235

SMILES

[2H]C([2H])([2H])CC(C1=CC=C(C=C1)O)C(CC([2H])([2H])[2H])C2=CC=C(C=C2)O

InChI

InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/i1D3,2D3

InChIKey

PBBGSZCBWVPOOL-WFGJKAKNSA-N

Chemical Structure

2D Structure

CAS: 1215476-12-2

CID: 46781693

Formula: C18H22O2

MW: 276.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	276.4
XLogP3	5.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	276.199640416
Monoisotopic Mass	276.199640416
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	235
Isotope Atom Count	6
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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