Tilifodiolide

CAT: 0926-BFA72495-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-BFA72495-01Size:1 mg

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CAS Number

126724-95-6

MDL Number

MFCD20260363

Smiles

C1CC2=C (CC1C3=CCOC3=O) C4=C (C=C2) C (=O) OC4C5=COC=C5

Molecular Formula

C20H16O5

Molecular Weight

336.3 g/mol

Controlled

Chemical Information

Tilifodiolide

Tilifodiolide has been reported in Salvia dugesii and Salvia melissodora with data available.

CAS Number	126724-95-6
PubChem CID	180446
IUPAC Name	(1R,8S)-1-(furan-3-yl)-8-(5-oxo-2H-furan-4-yl)-6,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3-one
Molecular Formula	C20H16O5
Molecular Weight	336.3
XLogP	3
Topological Polar Surface Area	65.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	25
Formal Charge	0
Complexity	611

SMILES

C1CC2=C(C[C@H]1C3=CCOC3=O)C4=C(C=C2)C(=O)O[C@H]4C5=COC=C5

InChI

InChI=1S/C20H16O5/c21-19-14(6-8-24-19)12-2-1-11-3-4-15-17(16(11)9-12)18(25-20(15)22)13-5-7-23-10-13/h3-7,10,12,18H,1-2,8-9H2/t12-,18-/m0/s1

InChIKey

GBTJKEKFEUNDHY-SGTLLEGYSA-N

Chemical Structure

2D Structure

CAS: 126724-95-6

CID: 180446

Formula: C20H16O5

MW: 336.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	336.3
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	336.09977361
Monoisotopic Mass	336.09977361
Topological Polar Surface Area	65.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	611
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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
HY-N1149	Tilifodiolide
HY-N11807	3-epi-Tilifodiolide