[(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol

C95H86O12 — CID 100943219

IUPAC[(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol
SMILESC=Cc1ccc(COc2cccc(COc3ccc(C(O)(c4ccc(OCc5cccc(OCc6ccc(C=C)cc6)c5)cc4)[C@H]4OC(C)(C)O[C@@H]4C(O)(c4ccc(OCc5cccc(OCc6ccc(C=C)cc6)c5)cc4)c4ccc(OCc5cccc(OCc6ccc(C=C)cc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C95H86O12/c1-7-67-23-31-71(32-24-67)59-102-87-19-11-15-75(55-87)63-98-83-47-39-79(40-48-83)94(96,80-41-49-84(50-42-80)99-64-76-16-12-20-88(56-76)103-60-72-33-25-68(8-2)26-34-72)91-92(107-93(5,6)106-91)95(97,81-43-51-85(52-44-81)100-65-77-17-13-21-89(57-77)104-61-73-35-27-69(9-3)28-36-73)82-45-53-86(54-46-82)101-66-78-18-14-22-90(58-78)105-62-74-37-29-70(10-4)30-38-74/h7-58,91-92,96-97H,1-4,59-66H2,5-6H3/t91-,92-/m0/s1
InChIKeyJOJYHQDMJQNYNR-UMWVXVFLSA-N
MW1419.72 g/mol
LogP20.58
Rot. Bonds34

About [(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol

[(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol (PubChem CID 100943219) has the molecular formula C95H86O12 and a molecular weight of 1419.72 g/mol. Its IUPAC name is [(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol.

Molecular Properties

Compound Name[(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol
PubChem CID100943219
Molecular FormulaC95H86O12
Molecular Weight1419.72 g/mol
Exact Mass1418.61
IUPAC Name[(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol
SMILESC=Cc1ccc(COc2cccc(COc3ccc(C(O)(c4ccc(OCc5cccc(OCc6ccc(C=C)cc6)c5)cc4)[C@H]4OC(C)(C)O[C@@H]4C(O)(c4ccc(OCc5cccc(OCc6ccc(C=C)cc6)c5)cc4)c4ccc(OCc5cccc(OCc6ccc(C=C)cc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C95H86O12/c1-7-67-23-31-71(32-24-67)59-102-87-19-11-15-75(55-87)63-98-83-47-39-79(40-48-83)94(96,80-41-49-84(50-42-80)99-64-76-16-12-20-88(56-76)103-60-72-33-25-68(8-2)26-34-72)91-92(107-93(5,6)106-91)95(97,81-43-51-85(52-44-81)100-65-77-17-13-21-89(57-77)104-61-73-35-27-69(9-3)28-36-73)82-45-53-86(54-46-82)101-66-78-18-14-22-90(58-78)105-62-74-37-29-70(10-4)30-38-74/h7-58,91-92,96-97H,1-4,59-66H2,5-6H3/t91-,92-/m0/s1
InChIKeyJOJYHQDMJQNYNR-UMWVXVFLSA-N
XLogP20.58
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.72
LogP ≤ 520.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol with MolForge

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Related Compounds

1-ethenyl-4-[(3-methoxyphenyl)methoxy]benzene
CID 142732471
1-ethenyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 163602291
3-[(4-ethenylphenyl)methoxy]benzoic acid
CID 168678013
[4-[(4-ethenylphenyl)methoxy]phenyl]methanol
CID 19105443
1,3-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]-5-[[4-[tris[4-[[3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methyl]phenoxy]methyl]benzene
CID 101332867
[4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid
CID 89361568
1-(bromomethyl)-4-[(4-ethenylphenyl)methoxy]benzene
CID 4686859
3-[(4-ethenylphenyl)methoxy]-N-phenylaniline
CID 22052676
2-[1-[4-[(4-ethenylphenyl)methoxy]phenyl]ethylidene]propanedinitrile
CID 89231476
1-ethenyl-4-[(4-methylphenoxy)methyl]benzene;N-methylmethanimine
CID 145260573
[2-[(3-ethenylphenyl)methoxy]-4-[(4-ethenylphenyl)methoxy]phenyl]-(4-nitrophenyl)diazene
CID 100937612
5-[[4-[(4-hydroxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143798930

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol?
The IUPAC name of [(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol (CID 100943219) is [(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol.
What is the SMILES notation for [(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol?
The canonical SMILES for [(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol is C=Cc1ccc(COc2cccc(COc3ccc(C(O)(c4ccc(OCc5cccc(OCc6ccc(C=C)cc6)c5)cc4)[C@H]4OC(C)(C)O[C@@H]4C(O)(c4ccc(OCc5cccc(OCc6ccc(C=C)cc6)c5)cc4)c4ccc(OCc5cccc(OCc6ccc(C=C)cc6)c5)cc4)cc3)c2)cc1.
What is the InChIKey of [(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol?
The InChIKey is JOJYHQDMJQNYNR-UMWVXVFLSA-N. The full InChI is InChI=1S/C95H86O12/c1-7-67-23-31-71(32-24-67)59-102-87-19-11-15-75(55-87)63-98-83-47-39-79(40-48-83)94(96,80-41-49-84(50-42-80)99-64-76-16-12-20-88(56-76)103-60-72-33-25-68(8-2)26-34-72)91-92(107-93(5,6)106-91)95(97,81-43-51-85(52-44-81)100-65-77-17-13-21-89(57-77)104-61-73-35-27-69(9-3)28-36-73)82-45-53-86(54-46-82)101-66-78-18-14-22-90(58-78)105-62-74-37-29-70(10-4)30-38-74/h7-58,91-92,96-97H,1-4,59-66H2,5-6H3/t91-,92-/m0/s1.
What are the key properties of [(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol?
[(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol has a molecular weight of 1419.72 g/mol, XLogP of 20.58, 34 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis[4-[[3-[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methanol is sourced from PubChem (CID 100943219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).