4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate

C41H44O20 — CID 101447383

IUPAC4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate
SMILESO=C(CCC(=O)OCC(COC(=O)CCC(=O)OCc1ccco1)(COC(=O)CCC(=O)OCc1ccco1)COC(=O)CCC(=O)OCc1ccco1)OCc1ccco1
InChIInChI=1S/C41H44O20/c42-33(54-21-29-5-1-17-50-29)9-13-37(46)58-25-41(26-59-38(47)14-10-34(43)55-22-30-6-2-18-51-30,27-60-39(48)15-11-35(44)56-23-31-7-3-19-52-31)28-61-40(49)16-12-36(45)57-24-32-8-4-20-53-32/h1-8,17-20H,9-16,21-28H2
InChIKeyAVPJAZRXKONTLY-UHFFFAOYSA-N
MW856.78 g/mol
LogP4.61
Rot. Bonds28

About 4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate

4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate (PubChem CID 101447383) has the molecular formula C41H44O20 and a molecular weight of 856.78 g/mol. Its IUPAC name is 4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate.

Molecular Properties

Compound Name4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate
PubChem CID101447383
Molecular FormulaC41H44O20
Molecular Weight856.78 g/mol
Exact Mass856.24
IUPAC Name4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate
SMILESO=C(CCC(=O)OCC(COC(=O)CCC(=O)OCc1ccco1)(COC(=O)CCC(=O)OCc1ccco1)COC(=O)CCC(=O)OCc1ccco1)OCc1ccco1
InChIInChI=1S/C41H44O20/c42-33(54-21-29-5-1-17-50-29)9-13-37(46)58-25-41(26-59-38(47)14-10-34(43)55-22-30-6-2-18-51-30,27-60-39(48)15-11-35(44)56-23-31-7-3-19-52-31)28-61-40(49)16-12-36(45)57-24-32-8-4-20-53-32/h1-8,17-20H,9-16,21-28H2
InChIKeyAVPJAZRXKONTLY-UHFFFAOYSA-N
XLogP4.61
TPSA262.96 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.78
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate with MolForge

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Related Compounds

furan-2-ylmethyl 5-hydroxy-4-oxopentanoate
CID 174653423
furan-2-ylmethyl 4-sulfanylbutanoate
CID 89395798
furan-2-ylmethyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 174830614
furan-2-ylmethyl 2-methoxyacetate
CID 134852986
furan-2-ylmethyl 2-(methylamino)acetate
CID 70320956
furan-2-ylmethyl 4-(methoxycarbonylamino)butanoate
CID 164839099
furan-2-ylmethyl 2-acetylsulfanylacetate
CID 139696753
furan-2-ylmethyl prop-2-enoate;hydron
CID 174819627
(Z)-4-(furan-2-ylmethoxy)-4-oxobut-2-enoic acid
CID 13045444
benzyl 2-(furan-2-yl)acetate
CID 11447250
tert-butyl 3-(furan-2-ylmethoxy)propanoate
CID 14833126
3-(furan-2-ylmethoxy)propanoic acid
CID 24710839

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate?
The IUPAC name of 4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate (CID 101447383) is 4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate.
What is the SMILES notation for 4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate?
The canonical SMILES for 4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate is O=C(CCC(=O)OCC(COC(=O)CCC(=O)OCc1ccco1)(COC(=O)CCC(=O)OCc1ccco1)COC(=O)CCC(=O)OCc1ccco1)OCc1ccco1.
What is the InChIKey of 4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate?
The InChIKey is AVPJAZRXKONTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44O20/c42-33(54-21-29-5-1-17-50-29)9-13-37(46)58-25-41(26-59-38(47)14-10-34(43)55-22-30-6-2-18-51-30,27-60-39(48)15-11-35(44)56-23-31-7-3-19-52-31)28-61-40(49)16-12-36(45)57-24-32-8-4-20-53-32/h1-8,17-20H,9-16,21-28H2.
What are the key properties of 4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate?
4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate has a molecular weight of 856.78 g/mol, XLogP of 4.61, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate is sourced from PubChem (CID 101447383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).