ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4743486

Chemical ID:

4743486

Name [?]:

1,4-diphenyl-2,3,3a,5,6,6a-hexahydropentalene-1,4-diol

SMILES [?]:

c1ccc(cc1)C2(CCC3C2CCC3(c4ccccc4)O)O

InChi [?]:

InChI=1/C20H22O2/c21-19(15-7-3-1-4-8-15)13-11-18-17(19)12-14-20(18,22)16-9-5-2-6-10-16/h1-10,17-18,21-22H,11-14H2

InChi Info:

AuxInfo=1/0/N:1,18,2,6,17,19,3,5,16,20,9,12,8,13,4,15,11,10,7,14,22,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:22cCCCCCCCCCCCCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s7s10;s11;s12;s10s13;s14;s15;d16;s17;d18;d15s19;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	4

ZAP Information [?]

Total:	9.12515
Area:	467.686
Solvation:	-2.567
Coulombic:	-38.7066

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	294.387
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.27
LogP (Chemaxon):	3.59

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value