Ustusol C

CAT: 0926-NXB39813-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-NXB39813-03Size:50 mg

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CAS Number

1188398-13-1

Smiles

CC1 (CCCC2 (C1C (C=C (C2 (CO) O) CO) OC) C) C

Molecular Formula

C16H28O4

Molecular Weight

284.39 g/mol

Controlled

Chemical Information

Ustusol C

Ustusol C is a tertiary alcohol.

CAS Number	1188398-13-1
PubChem CID	44557563
IUPAC Name	(1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
Molecular Formula	C16H28O4
Molecular Weight	284.39
XLogP	1.4
Topological Polar Surface Area	69.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	20
Formal Charge	0
Complexity	403

SMILES

C[C@]12CCCC([C@@H]1[C@@H](C=C([C@@]2(CO)O)CO)OC)(C)C

InChI

InChI=1S/C16H28O4/c1-14(2)6-5-7-15(3)13(14)12(20-4)8-11(9-17)16(15,19)10-18/h8,12-13,17-19H,5-7,9-10H2,1-4H3/t12-,13+,15+,16-/m1/s1

InChIKey

ZPHNAEGQIWXWGS-BFJAYTPKSA-N

Chemical Structure

2D Structure

CAS: 1188398-13-1

CID: 44557563

Formula: C16H28O4

MW: 284.39

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	284.39
XLogP3	1.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	284.19875937
Monoisotopic Mass	284.19875937
Topological Polar Surface Area	69.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	403
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
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
AXB54302-01	Ustusol A
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CRB1110654-01	AAA-C (AF647) C-Terminal Sortagging
CRB1110653-01	GGG-C (AF647) C-Terminal Sortagging
THC42184-01	Nemoralisin C
TEA52537-01	Sagittatoside C
ZHA33135-01	Dehydroglyasperin C
YEA70294-01	Kuwanol C
YAA37016-01	Chrysosplenol C
XM175848-01	Malabaricone C