[(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

C35H42O15 — CID 54304719

About [(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

[(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 (PubChem CID 54304719) has the molecular formula C35H42O15 and a molecular weight of 702.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 54304719
• Molecular Formula: C35H42O15
• Molecular Weight: 702.71 g/mol
• Exact Mass: 702.25
• IUPAC Name: [(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
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(OCC=C(C)CCC=C(C)C)c(OC(C)=O)c(=O)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C35H42O15/c1-18(2)10-9-11-19(3)14-15-42-29-26-13-12-25(16-27(26)49-34(41)32(29)46-23(7)39)48-35-33(47-24(8)40)31(45-22(6)38)30(44-21(5)37)28(50-35)17-43-20(4)36/h10,12-14,16,28,30-31,33,35H,9,11,15,17H2,1-8H3/t28-,30+,31+,33-,35-/m1/s1
• InChIKey: SGRSHLZZZOAXFU-LUTLHJFQSA-N
• XLogP: 4.25
• TPSA: 189.40 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.71
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(OCC=C(C)CCC=C(C)C)c(OC(C)=O)c(=O)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(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?

The InChIKey is SGRSHLZZZOAXFU-LUTLHJFQSA-N. The full InChI is InChI=1S/C35H42O15/c1-18(2)10-9-11-19(3)14-15-42-29-26-13-12-25(16-27(26)49-34(41)32(29)46-23(7)39)48-35-33(47-24(8)40)31(45-22(6)38)30(44-21(5)37)28(50-35)17-43-20(4)36/h10,12-14,16,28,30-31,33,35H,9,11,15,17H2,1-8H3/t28-,30+,31+,33-,35-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 702.71 g/mol, XLogP of 4.25, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 54304719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).