Trisporic acid B

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CAS Number

26057-02-3

Synonyms

2-Cyclohexene-1-carboxylic acid, 1,3-dimethyl-2-[ (1E,3E) -3-methyl-7-oxo-1,3-octadien-1-yl]-4-oxo-, (1S) - (ACI) ; 9-trans-Trisporic acid B; trans-Trisporic acid B

Molecular Formula

C18H24O4

Molecular Weight

304.38

API Name

Trisporic acid

Chemical Information

Trisporic acid B

CAS Number	26057-02-3
PubChem CID	90470632
IUPAC Name	(1S)-1,3-dimethyl-2-[(1E,3E)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylic acid
Molecular Formula	C18H24O4
Molecular Weight	304.4
XLogP	2.2
Topological Polar Surface Area	71.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	22
Formal Charge	0
Complexity	578

SMILES

CC1=C([C@@](CCC1=O)(C)C(=O)O)/C=C/C(=C/CCC(=O)C)/C

InChI

InChI=1S/C18H24O4/c1-12(6-5-7-13(2)19)8-9-15-14(3)16(20)10-11-18(15,4)17(21)22/h6,8-9H,5,7,10-11H2,1-4H3,(H,21,22)/b9-8+,12-6+/t18-/m0/s1

InChIKey

AUOKEERYXZUYBN-YEOBPPCSSA-N

Chemical Structure

2D Structure

CAS: 26057-02-3

CID: 90470632

Formula: C18H24O4

MW: 304.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	304.4
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	304.16745924
Monoisotopic Mass	304.16745924
Topological Polar Surface Area	71.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	578
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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OR1071368-01	Acid-apeg6-acid
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Trisporic acid B

Chemical Information

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