Hardwickic acid

CAT: 0926-BAA78265-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-BAA78265-02Size:2 mg

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CAS Number

1782-65-6

MDL Number

MFCD17214876

Smiles

CC1CCC2 (C (C1 (C) CCC3=COC=C3) CCC=C2C (=O) O) C

Molecular Formula

C20H28O3

Molecular Weight

316.4 g/mol

Controlled

Chemical Information

Hardwickiic acid

hardwickiic acid has been reported in Aster altaicus, Microglossa pyrifolia, and other organisms with data available.

CAS Number	1782-65-6
PubChem CID	6451316
IUPAC Name	(4aR,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Molecular Formula	C20H28O3
Molecular Weight	316.4
XLogP	5.6
Topological Polar Surface Area	50.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	23
Formal Charge	0
Complexity	497

SMILES

C[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)C

InChI

InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19-,20+/m1/s1

InChIKey

HHWOKJDCJVESIF-JRJVTICQSA-N

Chemical Structure

2D Structure

CAS: 1782-65-6

CID: 6451316

Formula: C20H28O3

MW: 316.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	316.4
XLogP3	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	316.20384475
Monoisotopic Mass	316.20384475
Topological Polar Surface Area	50.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	497
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

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Hardwickic acid

Chemical Information

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