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

C29H51NO6 — CID 174067826

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

6-[(2R,3R,4R,6S)-3-[(2S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-prop-2-enoxyoctan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one (PubChem CID 174067826) has the molecular formula C29H51NO6 and a molecular weight of 509.73 g/mol. Its IUPAC name is 6-[(2R,3R,4R,6S)-3-[(2S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-prop-2-enoxyoctan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one.

Molecular Properties

• Compound Name: 6-[(2R,3R,4R,6S)-3-[(2S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-prop-2-enoxyoctan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one
• PubChem CID: 174067826
• Molecular Formula: C29H51NO6
• Molecular Weight: 509.73 g/mol
• Exact Mass: 509.37
• IUPAC Name: 6-[(2R,3R,4R,6S)-3-[(2S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-prop-2-enoxyoctan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one
• SMILES: C=CCO[C@](C)(C[C@@H](C)CC)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
• InChI: InChI=1S/C29H51NO6/c1-13-15-32-29(10,17-18(3)14-2)25(21(6)24-22(7)26(31)36-28(8,9)35-24)34-27-20(5)23(30(11)12)16-19(4)33-27/h13,18-21,23,25,27H,1,14-17H2,2-12H3/t18-,19+,20?,21-,23?,25+,27-,29+/m0/s1
• InChIKey: RXWKXYADGBCOFU-UGFZBSMBSA-N
• XLogP: 5.69
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.73
LogP ≤ 5	5.69
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-[(2R,3R,4R,6S)-3-[(2S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-prop-2-enoxyoctan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one?

The IUPAC name of 6-[(2R,3R,4R,6S)-3-[(2S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-prop-2-enoxyoctan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one (CID 174067826) is 6-[(2R,3R,4R,6S)-3-[(2S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-prop-2-enoxyoctan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one.

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

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

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

The InChIKey is RXWKXYADGBCOFU-UGFZBSMBSA-N. The full InChI is InChI=1S/C29H51NO6/c1-13-15-32-29(10,17-18(3)14-2)25(21(6)24-22(7)26(31)36-28(8,9)35-24)34-27-20(5)23(30(11)12)16-19(4)33-27/h13,18-21,23,25,27H,1,14-17H2,2-12H3/t18-,19+,20?,21-,23?,25+,27-,29+/m0/s1.

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

6-[(2R,3R,4R,6S)-3-[(2S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-prop-2-enoxyoctan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one has a molecular weight of 509.73 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,3R,4R,6S)-3-[(2S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-prop-2-enoxyoctan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 174067826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).