[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate

C36H42O14 — CID 54353921

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 54353921) has the molecular formula C36H42O14 and a molecular weight of 698.72 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 54353921
• Molecular Formula: C36H42O14
• Molecular Weight: 698.72 g/mol
• Exact Mass: 698.26
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC#COc1c(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2ccc(OCC=C(C)CCC=C(C)C)cc2oc1=O
• InChI: InChI=1S/C36H42O14/c1-9-16-43-33-30(27-14-13-26(18-28(27)48-35(33)41)42-17-15-21(4)12-10-11-20(2)3)50-36-34(47-25(8)40)32(46-24(7)39)31(45-23(6)38)29(49-36)19-44-22(5)37/h11,13-15,18,29,31-32,34,36H,10,12,17,19H2,1-8H3/t29-,31+,32+,34-,36+/m1/s1
• InChIKey: UHTGTQAMJQPOJS-CZXHOTGTSA-N
• XLogP: 4.69
• TPSA: 172.33 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.72
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate (CID 54353921) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate is CC#COc1c(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2ccc(OCC=C(C)CCC=C(C)C)cc2oc1=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is UHTGTQAMJQPOJS-CZXHOTGTSA-N. The full InChI is InChI=1S/C36H42O14/c1-9-16-43-33-30(27-14-13-26(18-28(27)48-35(33)41)42-17-15-21(4)12-10-11-20(2)3)50-36-34(47-25(8)40)32(46-24(7)39)31(45-23(6)38)29(49-36)19-44-22(5)37/h11,13-15,18,29,31-32,34,36H,10,12,17,19H2,1-8H3/t29-,31+,32+,34-,36+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 698.72 g/mol, XLogP of 4.69, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-3-prop-1-ynoxychromen-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 54353921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).