Shizukanolide H

CAT: 0926-LVB93234-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-LVB93234-01Size:5 mg

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CAS Number

1136932-34-7

MDL Number

MFCD20260812

Smiles

CC (=O) OCC1C2CC2C3 (C1CC4=C (C (=O) OC4=C3) CO) C

Molecular Formula

C17H20O5

Molecular Weight

304.34 g/mol

Controlled

Chemical Information

Shizukanolide H

CAS Number	1136932-34-7
PubChem CID	91885103
IUPAC Name	[(1S,9S,10R,12S,13R)-4-(hydroxymethyl)-9-methyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate
Molecular Formula	C17H20O5
Molecular Weight	304.34
XLogP	1.7
Topological Polar Surface Area	72.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	631

SMILES

CC(=O)OC[C@@H]1[C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)OC4=C3)CO)C

InChI

InChI=1S/C17H20O5/c1-8(19)21-7-12-9-3-13(9)17(2)5-15-10(4-14(12)17)11(6-18)16(20)22-15/h5,9,12-14,18H,3-4,6-7H2,1-2H3/t9-,12-,13-,14+,17+/m1/s1

InChIKey

SVHYJRPBSSMUDB-SRIVDKISSA-N

Chemical Structure

2D Structure

CAS: 1136932-34-7

CID: 91885103

Formula: C17H20O5

MW: 304.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	304.34
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	304.13107373
Monoisotopic Mass	304.13107373
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	631
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