Tinophyllol

CAT: 0127-BUP24007-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP24007-02Size:5 mg

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CAS Number

96552-83-9

Purity

≥98%

Smiles

C[C@]12[C@]3 ([C@] (C) (C (C (OC) =O) =C[C@H] (O) C3) CC[C@@]1 (C (=O) O[C@@H] (C2) C=4C=COC4) [H]) [H]

Chemical Information

Tinophyllol

Tinophyllol has been reported in Arcangelisia flava and Penianthus zenkeri with data available.

CAS Number	96552-83-9
PubChem CID	101607221
IUPAC Name	methyl (2S,4aS,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
Molecular Formula	C21H26O6
Molecular Weight	374.4
XLogP	2.7
Topological Polar Surface Area	86
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	27
Formal Charge	0
Complexity	672

SMILES

C[C@@]12CC[C@@H]3C(=O)O[C@@H](C[C@]3([C@@H]1C[C@H](C=C2C(=O)OC)O)C)C4=COC=C4

InChI

InChI=1S/C21H26O6/c1-20-6-4-14-19(24)27-16(12-5-7-26-11-12)10-21(14,2)17(20)9-13(22)8-15(20)18(23)25-3/h5,7-8,11,13-14,16-17,22H,4,6,9-10H2,1-3H3/t13-,14+,16-,17+,20-,21+/m0/s1

InChIKey

OEIVLTVYSSPDHE-JHFVOUROSA-N

Chemical Structure

2D Structure

CAS: 96552-83-9

CID: 101607221

Formula: C21H26O6

MW: 374.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	374.4
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	374.17293854
Monoisotopic Mass	374.17293854
Topological Polar Surface Area	86 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	672
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-N10482-01	Tinophyllol

Tinophyllol

Chemical Information

Alternative Products

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