Glochidiolide

CAT: 0926-NIA52823-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-NIA52823-01Size:5 mg

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CAS Number

213528-23-5

Smiles

C1C (C=CC2 (C1OC (=O) C2) C34CC (C=CC3=CC (=O) O4) O) O

Molecular Formula

C16H16O6

Molecular Weight

304.29 g/mol

Controlled

Chemical Information

(3a,7'a(2'H,6H)-Bibenzofuran)-2,2'(3H)-dione, 6',7,7',7a-tetrahydro-6,6'-dihydroxy-, (3aS,6S,6'S,7aS,7'aR)-

CAS Number	213528-23-5
PubChem CID	154162
IUPAC Name	(6S,7aR)-7a-[(3aS,6S,7aS)-6-hydroxy-2-oxo-3,6,7,7a-tetrahydro-1-benzofuran-3a-yl]-6-hydroxy-6,7-dihydro-1-benzofuran-2-one
Molecular Formula	C16H16O6
Molecular Weight	304.29
XLogP	-0.4
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	22
Formal Charge	0
Complexity	647

SMILES

C1[C@@H](C=C[C@@]2([C@H]1OC(=O)C2)[C@@]34C[C@@H](C=CC3=CC(=O)O4)O)O

InChI

InChI=1S/C16H16O6/c17-10-3-4-15(8-14(20)21-12(15)6-10)16-7-11(18)2-1-9(16)5-13(19)22-16/h1-5,10-12,17-18H,6-8H2/t10-,11-,12+,15-,16-/m1/s1

InChIKey

MNYIUJSJKZPDLL-ZTJZGAFRSA-N

Chemical Structure

2D Structure

CAS: 213528-23-5

CID: 154162

Formula: C16H16O6

MW: 304.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	304.29
XLogP3	-0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	304.09468823
Monoisotopic Mass	304.09468823
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	647
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS5788431	Glochidiolide