Dehydrohautriwaic acid

CAT: 0926-BCA90584-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-BCA90584-01Size:1 mg

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CAS Number

51905-84-1

Smiles

CC1CCC2 (C (C1 (C) CCC3=COC=C3) C=CC=C2C (=O) O) CO

Molecular Formula

C20H26O4

Molecular Weight

330.4 g/mol

Controlled

Chemical Information

Dehydrohautriwaic acid

Dehydrohautriwaic acid has been reported in Dodonaea viscosa with data available.

CAS Number	51905-84-1
PubChem CID	14108913
IUPAC Name	(4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
Molecular Formula	C20H26O4
Molecular Weight	330.4
XLogP	4
Topological Polar Surface Area	70.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	552

SMILES

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

InChI

InChI=1S/C20H26O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h3-5,8,11-12,14,17,21H,6-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1

InChIKey

XLOARMGSPCGDKT-SIKIZQCASA-N

Chemical Structure

2D Structure

CAS: 51905-84-1

CID: 14108913

Formula: C20H26O4

MW: 330.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	330.4
XLogP3	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	330.18310931
Monoisotopic Mass	330.18310931
Topological Polar Surface Area	70.7 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	552
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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Dehydrohautriwaic acid

Chemical Information

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