4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate

C44H50O21 — CID 25188719

IUPAC4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OCCCCOC(=O)c3cccc4c3-c3ccccc3C4=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H50O21/c1-21(45)56-19-32-36(58-23(3)47)38(59-24(4)48)41(62-27(7)51)44(64-32)65-37-33(20-57-22(2)46)63-43(40(61-26(6)50)39(37)60-25(5)49)55-18-11-10-17-54-42(53)31-16-12-15-30-34(31)28-13-8-9-14-29(28)35(30)52/h8-9,12-16,32-33,36-41,43-44H,10-11,17-20H2,1-7H3/t32-,33-,36-,37-,38+,39+,40-,41-,43+,44-/m1/s1
InChIKeyKYWJESCZDOAHJK-PRSOPUHHSA-N
MW914.86 g/mol
LogP2.47
Rot. Bonds18

About 4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate

4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate (PubChem CID 25188719) has the molecular formula C44H50O21 and a molecular weight of 914.86 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate.

Molecular Properties

Compound Name4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate
PubChem CID25188719
Molecular FormulaC44H50O21
Molecular Weight914.86 g/mol
Exact Mass914.28
IUPAC Name4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OCCCCOC(=O)c3cccc4c3-c3ccccc3C4=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H50O21/c1-21(45)56-19-32-36(58-23(3)47)38(59-24(4)48)41(62-27(7)51)44(64-32)65-37-33(20-57-22(2)46)63-43(40(61-26(6)50)39(37)60-25(5)49)55-18-11-10-17-54-42(53)31-16-12-15-30-34(31)28-13-8-9-14-29(28)35(30)52/h8-9,12-16,32-33,36-41,43-44H,10-11,17-20H2,1-7H3/t32-,33-,36-,37-,38+,39+,40-,41-,43+,44-/m1/s1
InChIKeyKYWJESCZDOAHJK-PRSOPUHHSA-N
XLogP2.47
TPSA264.39 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.86
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate?
The IUPAC name of 4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate (CID 25188719) is 4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate.
What is the SMILES notation for 4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate?
The canonical SMILES for 4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate is CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OCCCCOC(=O)c3cccc4c3-c3ccccc3C4=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate?
The InChIKey is KYWJESCZDOAHJK-PRSOPUHHSA-N. The full InChI is InChI=1S/C44H50O21/c1-21(45)56-19-32-36(58-23(3)47)38(59-24(4)48)41(62-27(7)51)44(64-32)65-37-33(20-57-22(2)46)63-43(40(61-26(6)50)39(37)60-25(5)49)55-18-11-10-17-54-42(53)31-16-12-15-30-34(31)28-13-8-9-14-29(28)35(30)52/h8-9,12-16,32-33,36-41,43-44H,10-11,17-20H2,1-7H3/t32-,33-,36-,37-,38+,39+,40-,41-,43+,44-/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate?
4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate has a molecular weight of 914.86 g/mol, XLogP of 2.47, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate is sourced from PubChem (CID 25188719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).