Praeruptorin E

CAT: 0127-BUP10335-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10335-04Size:50 mg

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CAS Number

78478-28-1

Purity

=98%

Smiles

C\C=C(\C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(OC1(C)C)ccc1ccc(=O)oc21

Chemical Information

Praeruptorin E

(9S,10S)-8,8-dimethyl-10-[(3-methylbutanoyl)oxy]-2-oxo-9H,10H-pyrano[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate has been reported in Musineon divaricatum with data available.

CAS Number	78478-28-1
PubChem CID	6440581
IUPAC Name	[(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
Molecular Formula	C24H28O7
Molecular Weight	428.5
XLogP	4.4
Topological Polar Surface Area	88.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	31
Formal Charge	0
Complexity	779

SMILES

C/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C

InChI

InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m0/s1

InChIKey

UFUVJROSOIXJGR-WLISBCLRSA-N

Chemical Structure

2D Structure

CAS: 78478-28-1

CID: 6440581

Formula: C24H28O7

MW: 428.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	428.5
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	428.18350323
Monoisotopic Mass	428.18350323
Topological Polar Surface Area	88.1 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	779
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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