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

C30H30O14 — CID 98468133

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

[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 98468133) has the molecular formula C30H30O14 and a molecular weight of 614.56 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 98468133
• Molecular Formula: C30H30O14
• Molecular Weight: 614.56 g/mol
• Exact Mass: 614.16
• IUPAC Name: [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: COc1ccc(Oc2coc3cc(O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)ccc3c2=O)cc1
• InChI: InChI=1S/C30H30O14/c1-15(31)37-14-25-27(39-16(2)32)28(40-17(3)33)29(41-18(4)34)30(44-25)43-21-10-11-22-23(12-21)38-13-24(26(22)35)42-20-8-6-19(36-5)7-9-20/h6-13,25,27-30H,14H2,1-5H3/t25-,27+,28+,29+,30-/m1/s1
• InChIKey: MRKBUKQVEVNIGL-VQXQMPIVSA-N
• XLogP: 3.06
• TPSA: 172.33 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.56
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 98468133) is [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is COc1ccc(Oc2coc3cc(O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)ccc3c2=O)cc1.

What is the InChIKey of [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is MRKBUKQVEVNIGL-VQXQMPIVSA-N. The full InChI is InChI=1S/C30H30O14/c1-15(31)37-14-25-27(39-16(2)32)28(40-17(3)33)29(41-18(4)34)30(44-25)43-21-10-11-22-23(12-21)38-13-24(26(22)35)42-20-8-6-19(36-5)7-9-20/h6-13,25,27-30H,14H2,1-5H3/t25-,27+,28+,29+,30-/m1/s1.

What are the key properties of [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 614.56 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 98468133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).