6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one

C25H43NO6 — CID 161478356

About 6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one

6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one (PubChem CID 161478356) has the molecular formula C25H43NO6 and a molecular weight of 453.62 g/mol. Its IUPAC name is 6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one.

Molecular Properties

• Compound Name: 6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one
• PubChem CID: 161478356
• Molecular Formula: C25H43NO6
• Molecular Weight: 453.62 g/mol
• Exact Mass: 453.31
• IUPAC Name: 6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one
• SMILES: C=CC[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)C(C)C1=C(C)C(=O)OC(C)(C)O1
• InChI: InChI=1S/C25H43NO6/c1-12-13-25(8,28-11)21(17(4)20-18(5)22(27)32-24(6,7)31-20)30-23-16(3)19(26(9)10)14-15(2)29-23/h12,15-17,19,21,23H,1,13-14H2,2-11H3/t15?,16?,17?,19?,21-,23+,25-/m1/s1
• InChIKey: GADHCICBQFWRQV-UIHVMQCWSA-N
• XLogP: 4.27
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.62
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one?

The IUPAC name of 6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one (CID 161478356) is 6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one.

What is the SMILES notation for 6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one?

The canonical SMILES for 6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one is C=CC[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)C(C)C1=C(C)C(=O)OC(C)(C)O1.

What is the InChIKey of 6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one?

The InChIKey is GADHCICBQFWRQV-UIHVMQCWSA-N. The full InChI is InChI=1S/C25H43NO6/c1-12-13-25(8,28-11)21(17(4)20-18(5)22(27)32-24(6,7)31-20)30-23-16(3)19(26(9)10)14-15(2)29-23/h12,15-17,19,21,23H,1,13-14H2,2-11H3/t15?,16?,17?,19?,21-,23+,25-/m1/s1.

What are the key properties of 6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one?

6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one has a molecular weight of 453.62 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,4R)-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4-methoxy-4-methylhept-6-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 161478356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).