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

C33H40O14 — CID 54678913

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-2-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 54678913) has the molecular formula C33H40O14 and a molecular weight of 660.67 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-2-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-2-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 54678913
• Molecular Formula: C33H40O14
• Molecular Weight: 660.67 g/mol
• Exact Mass: 660.24
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-2-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(O)c(OC/C=C(\C)CCC=C(C)C)c(=O)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C33H40O14/c1-17(2)9-8-10-18(3)13-14-40-29-27(38)24-12-11-23(15-25(24)46-32(29)39)45-33-31(44-22(7)37)30(43-21(6)36)28(42-20(5)35)26(47-33)16-41-19(4)34/h9,11-13,15,26,28,30-31,33,38H,8,10,14,16H2,1-7H3/b18-13+/t26-,28+,30+,31-,33-/m1/s1
• InChIKey: SMVBKDHGGHFNKO-YIFPEADOSA-N
• XLogP: 4.03
• TPSA: 183.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.67
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-2-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 54678913) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-2-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-2-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(O)c(OC/C=C(\C)CCC=C(C)C)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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-2-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is SMVBKDHGGHFNKO-YIFPEADOSA-N. The full InChI is InChI=1S/C33H40O14/c1-17(2)9-8-10-18(3)13-14-40-29-27(38)24-12-11-23(15-25(24)46-32(29)39)45-33-31(44-22(7)37)30(43-21(6)36)28(42-20(5)35)26(47-33)16-41-19(4)34/h9,11-13,15,26,28,30-31,33,38H,8,10,14,16H2,1-7H3/b18-13+/t26-,28+,30+,31-,33-/m1/s1.

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-2-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 660.67 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 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-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-2-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 54678913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).