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Metasequoic acid A

CAT: 0926-NEA62622-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-NEA62622-01Size:5 mg
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CAS Number
113626-22-5
MDL Number
MFCD28100670
Smiles
CC (=CC (=O) O) CCC1C (=C) CCC2C1 (CCC3C2 (C3) C) C
Molecular Formula
C20H30O2
Molecular Weight
302.5 g/mol
Controlled
No

Chemical Information

Metasequoic acid A

Metasequoic acid A has been reported in Metasequoia glyptostroboides with data available.

CAS Number113626-22-5
PubChem CID124708147
IUPAC Name(E)-5-[(1aR,3aR,4S,7aS,7bS)-3a,7b-dimethyl-5-methylidene-1,1a,2,3,4,6,7,7a-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylpent-2-enoic acid
Molecular FormulaC20H30O2
Molecular Weight302.5
XLogP5.8
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity532
SMILES
C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@H]3[C@@]2(C3)C)C
InChI
InChI=1S/C20H30O2/c1-13(11-18(21)22)5-7-16-14(2)6-8-17-19(16,3)10-9-15-12-20(15,17)4/h11,15-17H,2,5-10,12H2,1,3-4H3,(H,21,22)/b13-11+/t15-,16+,17-,19-,20+/m1/s1
InChIKey
PCLDEDSUWNZZDJ-BDBJVFIPSA-N
Chemical Structure
2D Structure
2D structure of Metasequoic acid A
CAS: 113626-22-5
CID: 124708147
Formula: C20H30O2
MW: 302.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.5
XLogP35.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass302.224580195
Monoisotopic Mass302.224580195
Topological Polar Surface Area37.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity532
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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