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Herpetone

CAT: 1299-RG-A260199-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A260199-01Size:10 mg
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CAS Number
951677-22-8
Synonyms
1- (4-hydroxy-3-methoxyphenyl) -2- (2-hydroxy-5- ((1R,3aS,4R,6aS) -4- (4-hydroxy-3-methoxyphenyl) tetrahydro-1H,3H-furo[3,4-c]furan-1-yl) -3-methoxyphenyl) ethan-1-one
Molecular Formula
C29H30O9
Molecular Weight
522.55
Target Alternative Name
Herpetone
Product Name Synonym
1- (4-hydroxy-3-methoxyphenyl) -2- (2-hydroxy-5- ((1R,3aS,4R,6aS) -4- (4-hydroxy-3-methoxyphenyl) tetrahydro-1H,3H-furo[3,4-c]furan-1-yl) -3-methoxyphenyl) ethan-1-one

Chemical Information

Herpetone

2-{5-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-1-(4-hydroxy-3-methoxyphenyl)ethanone has been reported in Herpetospermum pedunculosum with data available.

CAS Number951677-22-8
PubChem CID102004856
IUPAC Name2-[5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
Molecular FormulaC29H30O9
Molecular Weight522.5
XLogP3.2
Topological Polar Surface Area124
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity794
SMILES
COC1=CC(=CC(=C1O)CC(=O)C2=CC(=C(C=C2)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC
InChI
InChI=1S/C29H30O9/c1-34-24-10-15(4-6-21(24)30)23(32)9-17-8-18(12-26(36-3)27(17)33)29-20-14-37-28(19(20)13-38-29)16-5-7-22(31)25(11-16)35-2/h4-8,10-12,19-20,28-31,33H,9,13-14H2,1-3H3/t19-,20-,28+,29+/m0/s1
InChIKey
NKRVXSJMQLQTTM-UGOBFYTOSA-N
Chemical Structure
2D Structure
2D structure of Herpetone
CAS: 951677-22-8
CID: 102004856
Formula: C29H30O9
MW: 522.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.5
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass522.18898253
Monoisotopic Mass522.18898253
Topological Polar Surface Area124 Ų
Heavy Atom Count38
Formal Charge0
Complexity794
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5760461Herpetone
371532Herpetone discontinued

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