Pterocarpadiol B

CAT: 0926-FHD88220-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FHD88220-02Size:10 mg

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CAS Number

2055882-20-5

Smiles

COC1=C (C=CC (=C1) C2=CC (=C (C=C2) F) C (F) (F) F) C (=O) O

Molecular Formula

C16H14O6

Molecular Weight

302.28 g/mol

Controlled

Chemical Information

Pterocarpadiol B

CAS Number	2055882-20-5
PubChem CID	72695421
IUPAC Name	(6aS,11aR,11bS)-6a,11b-dihydroxy-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one
Molecular Formula	C16H14O6
Molecular Weight	302.28
XLogP	-0.3
Topological Polar Surface Area	85.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	22
Formal Charge	0
Complexity	569

SMILES

COC1=CC2=C(C=C1)[C@@]3(COC4=CC(=O)C=C[C@@]4([C@@H]3O2)O)O

InChI

InChI=1S/C16H14O6/c1-20-10-2-3-11-12(7-10)22-14-15(18)5-4-9(17)6-13(15)21-8-16(11,14)19/h2-7,14,18-19H,8H2,1H3/t14-,15+,16+/m0/s1

InChIKey

KCZDVVIQRZQQQU-ARFHVFGLSA-N

Chemical Structure

2D Structure

CAS: 2055882-20-5

CID: 72695421

Formula: C16H14O6

MW: 302.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	302.28
XLogP3	-0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	302.07903816
Monoisotopic Mass	302.07903816
Topological Polar Surface Area	85.2 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	569
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes