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CAT: 0926-XA172998-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-XA172998-03Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
38451-63-7
Smiles
COC1=CC2 (C (C3C (=CC2 (C (=O) C3 (OC) OC) OC) CC=C) C (C1=O) (OC) OC) CC=C
Molecular Formula
C24H32O8
Molecular Weight
448.51 g/mol
Controlled
No

Chemical Information

1,5,5,7,9,9-Hexamethoxy-3,8a-di(prop-2-en-1-yl)-1,4a,5,8a-tetrahydro-1,4-ethanonaphthalene-6,10(4H)-dione
CAS Number38451-63-7
PubChem CID431129
IUPAC Name3,3,5,8,10,10-hexamethoxy-7,11-bis(prop-2-enyl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
Molecular FormulaC24H32O8
Molecular Weight448.5
XLogP1.9
Topological Polar Surface Area89.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count32
Formal Charge0
Complexity878
SMILES
COC1=CC2(C(C3C(=CC2(C(=O)C3(OC)OC)OC)CC=C)C(C1=O)(OC)OC)CC=C
InChI
InChI=1S/C24H32O8/c1-9-11-15-13-22(28-4)20(26)23(29-5,30-6)17(15)18-21(22,12-10-2)14-16(27-3)19(25)24(18,31-7)32-8/h9-10,13-14,17-18H,1-2,11-12H2,3-8H3
InChIKey
XBKKBTPYPCCCKA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,5,5,7,9,9-Hexamethoxy-3,8a-di(prop-2-en-1-yl)-1,4a,5,8a-tetrahydro-1,4-ethanonaphthalene-6,10(4H)-dione
CAS: 38451-63-7
CID: 431129
Formula: C24H32O8
MW: 448.5
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight448.5
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass448.20971797
Monoisotopic Mass448.20971797
Topological Polar Surface Area89.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity878
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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