(2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal

C28H47NO7 — CID 134544622

About (2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal

(2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal (PubChem CID 134544622) has the molecular formula C28H47NO7 and a molecular weight of 509.68 g/mol. Its IUPAC name is (2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal.

Molecular Properties

• Compound Name: (2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal
• PubChem CID: 134544622
• Molecular Formula: C28H47NO7
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.34
• IUPAC Name: (2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal
• SMILES: C=CCO[C@](C)(C[C@@H](C)C=O)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
• InChI: InChI=1S/C28H47NO7/c1-12-13-32-28(9,15-17(2)16-30)24(20(5)23-21(6)25(31)36-27(7,8)35-23)34-26-19(4)22(29(10)11)14-18(3)33-26/h12,16-20,22,24,26H,1,13-15H2,2-11H3/t17-,18?,19?,20+,22?,24-,26+,28-/m1/s1
• InChIKey: YEVZRAOWHMMSKU-DERONBKZSA-N
• XLogP: 4.48
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?

The IUPAC name of (2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal (CID 134544622) is (2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal.

What is the SMILES notation for (2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?

The canonical SMILES for (2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal is C=CCO[C@](C)(C[C@@H](C)C=O)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.

What is the InChIKey of (2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?

The InChIKey is YEVZRAOWHMMSKU-DERONBKZSA-N. The full InChI is InChI=1S/C28H47NO7/c1-12-13-32-28(9,15-17(2)16-30)24(20(5)23-21(6)25(31)36-27(7,8)35-23)34-26-19(4)22(29(10)11)14-18(3)33-26/h12,16-20,22,24,26H,1,13-15H2,2-11H3/t17-,18?,19?,20+,22?,24-,26+,28-/m1/s1.

What are the key properties of (2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?

(2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal has a molecular weight of 509.68 g/mol, XLogP of 4.48, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R)-5-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal is sourced from PubChem (CID 134544622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).