[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

C33H32O16 — CID 6710773

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)cc4)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H32O16/c1-15(34)41-14-28-30(44-18(4)37)31(45-19(5)38)32(46-20(6)39)33(49-28)47-23-11-26(43-17(3)36)29-24(40)13-25(48-27(29)12-23)21-7-9-22(10-8-21)42-16(2)35/h7-13,28,30-33H,14H2,1-6H3/t28-,30-,31+,32-,33-/m1/s1
InChIKeyPLEXAABBVJNISH-STWUNAAISA-N
MW684.60 g/mol
LogP2.77
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 6710773) has the molecular formula C33H32O16 and a molecular weight of 684.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
PubChem CID6710773
Molecular FormulaC33H32O16
Molecular Weight684.60 g/mol
Exact Mass684.17
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)cc4)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H32O16/c1-15(34)41-14-28-30(44-18(4)37)31(45-19(5)38)32(46-20(6)39)33(49-28)47-23-11-26(43-17(3)36)29-24(40)13-25(48-27(29)12-23)21-7-9-22(10-8-21)42-16(2)35/h7-13,28,30-33H,14H2,1-6H3/t28-,30-,31+,32-,33-/m1/s1
InChIKeyPLEXAABBVJNISH-STWUNAAISA-N
XLogP2.77
TPSA206.47 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.60
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 6710773) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)cc4)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is PLEXAABBVJNISH-STWUNAAISA-N. The full InChI is InChI=1S/C33H32O16/c1-15(34)41-14-28-30(44-18(4)37)31(45-19(5)38)32(46-20(6)39)33(49-28)47-23-11-26(43-17(3)36)29-24(40)13-25(48-27(29)12-23)21-7-9-22(10-8-21)42-16(2)35/h7-13,28,30-33H,14H2,1-6H3/t28-,30-,31+,32-,33-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 684.60 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 6710773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).