Pterocarpadiol D

CAT: 0926-FHD88223-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-FHD88223-01Size:5 mg

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CAS Number

2055882-23-8

Smiles

CC1=C (C=CC=C1Cl) C2=CC (=CC (=C2) Cl) O

Molecular Formula

C16H16O6

Molecular Weight

304.29 g/mol

Controlled

Chemical Information

Pterocarpadiol D

CAS Number	2055882-23-8
PubChem CID	134714898
IUPAC Name	(6aS,11aR,11bS)-6a,11b-dihydroxy-9-methoxy-1,2,6,11a-tetrahydro-[1]benzofuro[3,2-c]chromen-3-one
Molecular Formula	C16H16O6
Molecular Weight	304.29
XLogP	-0.5
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	531

SMILES

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

InChI

InChI=1S/C16H16O6/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/h2-3,6-7,14,18-19H,4-5,8H2,1H3/t14-,15+,16+/m0/s1

InChIKey

KWUKOIDTQSGINV-ARFHVFGLSA-N

Chemical Structure

2D Structure

CAS: 2055882-23-8

CID: 134714898

Formula: C16H16O6

MW: 304.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	304.29
XLogP3	-0.5
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	85.2 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	531
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

Catalog	Name
FHD88221-01	Pterocarpadiol A
FHD88222-01	Pterocarpadiol C
FHD88220-01	Pterocarpadiol B
SNA87755-01	D-Lys-D-Leu-D-Val-D-Phe-D-Phe-D-Ala trifluoroacetate
FA108406-01	H-D-Ala-D-Ala-D-Ala-D-Ala-D-Ala-D-Ala-OH
FA108403-01	H-D-Ala-D-Ala-D-Ala-D-Ala-D-Ala-OH
FC110132-01	H-Cys (NPys) -D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-NH2 trifluoroacetate salt
VAC-00149-01	[D-Arg1, D-Pro2, D-Phe7, D-His9]-Substance P
FA108400-01	H-D-Ala-D-Ala-D-Ala-D-Ala-OH
FF111356-01	Fmoc-D-Pro-D-Pro-D-Pro-D-Pro-OH