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Chemical ID: 4922717

Chemical ID:

4922717

Name [?]:

6,11-dihydroxy-5-(4-hydroxyphenyl)-2-oxabicyclo[6.4.0]dodeca-4,9,11,13-tetraen-3-one

SMILES [?]:

c1cc(ccc1C2=CC(=O)Oc3cc(ccc3CC2O)O)O

InChi [?]:

InChI=1/C17H14O5/c18-12-4-1-10(2-5-12)14-9-17(21)22-16-8-13(19)6-3-11(16)7-15(14)20/h1-6,8-9,15,18-20H,7H2

InChi Info:

AuxInfo=1/0/N:1,5,16,2,4,15,18,13,8,6,17,3,14,7,19,12,9,22,21,20,10,11/E:(1,2)(4,5)/rA:22cCCCCCCCCCOOCCCCCCCCOOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s7s18;s19;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄O₅
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	6.80408
Area:	469.897
Solvation:	-4.94335
Coulombic:	-67.5699

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	298.29
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	2.04
LogP (Chemaxon):	2.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value