[4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate

C34H44O15 — CID 54003723

IUPAC[4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate
SMILESCCCCCCCCOc1c(OC(=O)CC)c(=O)oc2cc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc12
InChIInChI=1S/C34H44O15/c1-7-9-10-11-12-13-16-41-28-24-15-14-23(17-25(24)47-33(40)31(28)49-27(39)8-2)46-34-32(45-22(6)38)30(44-21(5)37)29(43-20(4)36)26(48-34)18-42-19(3)35/h14-15,17,26,29-30,32,34H,7-13,16,18H2,1-6H3/t26-,29+,30+,32-,34-/m1/s1
InChIKeyKNJSVVAUMNROMI-VPSBHOGVSA-N
MW692.71 g/mol
LogP4.31
Rot. Bonds17

About [4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate

[4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate (PubChem CID 54003723) has the molecular formula C34H44O15 and a molecular weight of 692.71 g/mol. Its IUPAC name is [4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate.

Molecular Properties

Compound Name[4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate
PubChem CID54003723
Molecular FormulaC34H44O15
Molecular Weight692.71 g/mol
Exact Mass692.27
IUPAC Name[4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate
SMILESCCCCCCCCOc1c(OC(=O)CC)c(=O)oc2cc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc12
InChIInChI=1S/C34H44O15/c1-7-9-10-11-12-13-16-41-28-24-15-14-23(17-25(24)47-33(40)31(28)49-27(39)8-2)46-34-32(45-22(6)38)30(44-21(5)37)29(43-20(4)36)26(48-34)18-42-19(3)35/h14-15,17,26,29-30,32,34H,7-13,16,18H2,1-6H3/t26-,29+,30+,32-,34-/m1/s1
InChIKeyKNJSVVAUMNROMI-VPSBHOGVSA-N
XLogP4.31
TPSA189.40 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.71
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 22867609
[7-octoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54242085
[7-octoxy-2-oxo-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54242086
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-2-oxo-4-phenylmethoxychromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 56983014
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 54304719
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 54728892
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 57127258
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 54735873
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 54735609
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate
CID 163077181
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 54728448
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-hydroxy-2-oxo-3-propanoyloxychromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 54737324

Frequently Asked Questions

What is the IUPAC name of [4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate?
The IUPAC name of [4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate (CID 54003723) is [4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate.
What is the SMILES notation for [4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate?
The canonical SMILES for [4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate is CCCCCCCCOc1c(OC(=O)CC)c(=O)oc2cc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc12.
What is the InChIKey of [4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate?
The InChIKey is KNJSVVAUMNROMI-VPSBHOGVSA-N. The full InChI is InChI=1S/C34H44O15/c1-7-9-10-11-12-13-16-41-28-24-15-14-23(17-25(24)47-33(40)31(28)49-27(39)8-2)46-34-32(45-22(6)38)30(44-21(5)37)29(43-20(4)36)26(48-34)18-42-19(3)35/h14-15,17,26,29-30,32,34H,7-13,16,18H2,1-6H3/t26-,29+,30+,32-,34-/m1/s1.
What are the key properties of [4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate?
[4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate has a molecular weight of 692.71 g/mol, XLogP of 4.31, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-octoxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] propanoate is sourced from PubChem (CID 54003723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).