4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid

C53H58O10S6 — CID 90926024

IUPAC4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)OC(COc1ccc(C2(c3ccc(OCC(CSCCC4SCCS4)OC(=O)C(C)=C(C)C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)CSCCC1SCCS1
InChIInChI=1S/C53H58O10S6/c1-33(49(54)55)35(3)51(58)62-41(31-64-23-21-47-66-25-26-67-47)29-60-39-17-13-37(14-18-39)53(45-11-7-5-9-43(45)44-10-6-8-12-46(44)53)38-15-19-40(20-16-38)61-30-42(32-65-24-22-48-68-27-28-69-48)63-52(59)36(4)34(2)50(56)57/h5-20,41-42,47-48H,21-32H2,1-4H3,(H,54,55)(H,56,57)
InChIKeyUISVEYSMWFDKBX-UHFFFAOYSA-N
MW1047.44 g/mol
LogP11.33
Rot. Bonds24

About 4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid

4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 90926024) has the molecular formula C53H58O10S6 and a molecular weight of 1047.44 g/mol. Its IUPAC name is 4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID90926024
Molecular FormulaC53H58O10S6
Molecular Weight1047.44 g/mol
Exact Mass1046.24
IUPAC Name4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)OC(COc1ccc(C2(c3ccc(OCC(CSCCC4SCCS4)OC(=O)C(C)=C(C)C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)CSCCC1SCCS1
InChIInChI=1S/C53H58O10S6/c1-33(49(54)55)35(3)51(58)62-41(31-64-23-21-47-66-25-26-67-47)29-60-39-17-13-37(14-18-39)53(45-11-7-5-9-43(45)44-10-6-8-12-46(44)53)38-15-19-40(20-16-38)61-30-42(32-65-24-22-48-68-27-28-69-48)63-52(59)36(4)34(2)50(56)57/h5-20,41-42,47-48H,21-32H2,1-4H3,(H,54,55)(H,56,57)
InChIKeyUISVEYSMWFDKBX-UHFFFAOYSA-N
XLogP11.33
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.44
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid (CID 90926024) is 4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)OC(COc1ccc(C2(c3ccc(OCC(CSCCC4SCCS4)OC(=O)C(C)=C(C)C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)CSCCC1SCCS1.
What is the InChIKey of 4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is UISVEYSMWFDKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58O10S6/c1-33(49(54)55)35(3)51(58)62-41(31-64-23-21-47-66-25-26-67-47)29-60-39-17-13-37(14-18-39)53(45-11-7-5-9-43(45)44-10-6-8-12-46(44)53)38-15-19-40(20-16-38)61-30-42(32-65-24-22-48-68-27-28-69-48)63-52(59)36(4)34(2)50(56)57/h5-20,41-42,47-48H,21-32H2,1-4H3,(H,54,55)(H,56,57).
What are the key properties of 4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 1047.44 g/mol, XLogP of 11.33, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 90926024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).