methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate

C93H98F4O14S2 — CID 126501910

IUPACmethyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate
SMILESC=C(C)C(=O)OCCCCCCCCOc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cc(-c4ccc5c(c4)C(CCC(CCC)CCC)(C(F)(F)C(F)(F)C(CCC)CCC)c4cc(-c6ccc7c(c6)S(=O)(=O)c6cc(-c8ccc(CC(=O)[C@H](OC(=O)C(=C)C)[C@H](OC(=O)C(=C)C)C(=O)OC)cc8)ccc6-7)ccc4-5)ccc2-3)cc1
InChIInChI=1S/C93H98F4O14S2/c1-12-22-60(23-13-2)46-47-91(93(96,97)92(94,95)70(24-14-3)25-15-4)78-51-64(68-36-44-76-74-42-34-66(53-81(74)112(103,104)83(76)55-68)62-28-26-61(27-29-62)50-80(98)85(110-88(100)58(7)8)86(90(102)107-11)111-89(101)59(9)10)32-40-72(78)73-41-33-65(52-79(73)91)69-37-45-77-75-43-35-67(54-82(75)113(105,106)84(77)56-69)63-30-38-71(39-31-63)108-48-20-18-16-17-19-21-49-109-87(99)57(5)6/h26-45,51-56,60,70,85-86H,5,7,9,12-25,46-50H2,1-4,6,8,10-11H3/t85-,86-,91?/m0/s1
InChIKeyXUPSKJUCCFJANX-ADKQWJOJSA-N
MW1579.92 g/mol
LogP21.83
Rot. Bonds38

About methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate

methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate (PubChem CID 126501910) has the molecular formula C93H98F4O14S2 and a molecular weight of 1579.92 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate
PubChem CID126501910
Molecular FormulaC93H98F4O14S2
Molecular Weight1579.92 g/mol
Exact Mass1578.63
IUPAC Namemethyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate
SMILESC=C(C)C(=O)OCCCCCCCCOc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cc(-c4ccc5c(c4)C(CCC(CCC)CCC)(C(F)(F)C(F)(F)C(CCC)CCC)c4cc(-c6ccc7c(c6)S(=O)(=O)c6cc(-c8ccc(CC(=O)[C@H](OC(=O)C(=C)C)[C@H](OC(=O)C(=C)C)C(=O)OC)cc8)ccc6-7)ccc4-5)ccc2-3)cc1
InChIInChI=1S/C93H98F4O14S2/c1-12-22-60(23-13-2)46-47-91(93(96,97)92(94,95)70(24-14-3)25-15-4)78-51-64(68-36-44-76-74-42-34-66(53-81(74)112(103,104)83(76)55-68)62-28-26-61(27-29-62)50-80(98)85(110-88(100)58(7)8)86(90(102)107-11)111-89(101)59(9)10)32-40-72(78)73-41-33-65(52-79(73)91)69-37-45-77-75-43-35-67(54-82(75)113(105,106)84(77)56-69)63-30-38-71(39-31-63)108-48-20-18-16-17-19-21-49-109-87(99)57(5)6/h26-45,51-56,60,70,85-86H,5,7,9,12-25,46-50H2,1-4,6,8,10-11H3/t85-,86-,91?/m0/s1
InChIKeyXUPSKJUCCFJANX-ADKQWJOJSA-N
XLogP21.83
TPSA199.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001579.92
LogP ≤ 521.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate?
The IUPAC name of methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate (CID 126501910) is methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate.
What is the SMILES notation for methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate?
The canonical SMILES for methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate is C=C(C)C(=O)OCCCCCCCCOc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cc(-c4ccc5c(c4)C(CCC(CCC)CCC)(C(F)(F)C(F)(F)C(CCC)CCC)c4cc(-c6ccc7c(c6)S(=O)(=O)c6cc(-c8ccc(CC(=O)[C@H](OC(=O)C(=C)C)[C@H](OC(=O)C(=C)C)C(=O)OC)cc8)ccc6-7)ccc4-5)ccc2-3)cc1.
What is the InChIKey of methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate?
The InChIKey is XUPSKJUCCFJANX-ADKQWJOJSA-N. The full InChI is InChI=1S/C93H98F4O14S2/c1-12-22-60(23-13-2)46-47-91(93(96,97)92(94,95)70(24-14-3)25-15-4)78-51-64(68-36-44-76-74-42-34-66(53-81(74)112(103,104)83(76)55-68)62-28-26-61(27-29-62)50-80(98)85(110-88(100)58(7)8)86(90(102)107-11)111-89(101)59(9)10)32-40-72(78)73-41-33-65(52-79(73)91)69-37-45-77-75-43-35-67(54-82(75)113(105,106)84(77)56-69)63-30-38-71(39-31-63)108-48-20-18-16-17-19-21-49-109-87(99)57(5)6/h26-45,51-56,60,70,85-86H,5,7,9,12-25,46-50H2,1-4,6,8,10-11H3/t85-,86-,91?/m0/s1.
What are the key properties of methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate?
methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate has a molecular weight of 1579.92 g/mol, XLogP of 21.83, 38 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-bis(2-methylprop-2-enoyloxy)-5-[4-[7-[7-[7-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-5,5-dioxodibenzothiophen-3-yl]-9-(3-propylhexyl)-9-(1,1,2,2-tetrafluoro-3-propylhexyl)fluoren-2-yl]-5,5-dioxodibenzothiophen-3-yl]phenyl]-4-oxopentanoate is sourced from PubChem (CID 126501910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).