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Chemical ID: 5000869

Chemical ID:

5000869

Name [?]:

9-amino-8-methoxy-3-phenyl-2,4,7-trioxabicyclo[4.4.0]decan-10-ol

SMILES [?]:

COC1C(C(C2C(O1)COC(O2)c3ccccc3)O)N

InChi [?]:

InChI=1/C14H19NO5/c1-17-14-10(15)11(16)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-14,16H,7,15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,14,18,9,13,7,4,5,6,11,3,20,19,2,10,8,12/E:(3,4)(5,6)/rA:20cCOCCCCCOCOCOCCCCCCON/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s10;s6s11;s11;s13;d14;s15;d16;d13s17;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₉NO₅
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	6

ZAP Information [?]

Total:	5.67435
Area:	451.416
Solvation:	-5.61106
Coulombic:	-66.2047

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	281.304
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	0.25
LogP (Chemaxon):	0.66

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