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

C28H48NO7P — CID 158028372

About 6-[(2R,3R,4R,6S)-3-[(2S,3R,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-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,3R,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-4,6-dimethyl-4-prop-2-enoxyoctan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one (PubChem CID 158028372) has the molecular formula C28H48NO7P and a molecular weight of 541.67 g/mol. Its IUPAC name is 6-[(2R,3R,4R,6S)-3-[(2S,3R,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-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,3R,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-4,6-dimethyl-4-prop-2-enoxyoctan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one
• PubChem CID: 158028372
• Molecular Formula: C28H48NO7P
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.32
• IUPAC Name: 6-[(2R,3R,4R,6S)-3-[(2S,3R,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-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)[C@H]1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
• InChI: InChI=1S/C28H48NO7P/c1-12-14-32-28(9,16-17(3)13-2)24(19(5)22-20(6)25(30)36-27(7,8)35-22)34-26-23(37-31)21(29(10)11)15-18(4)33-26/h12,17-19,21,23-24,26H,1,13-16H2,2-11H3/t17-,18+,19-,21?,23+,24+,26-,28+/m0/s1
• InChIKey: SVDGFQKRAXQVIW-LIUZXMQSSA-N
• XLogP: 5.71
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,4R,6S)-3-[(2S,3R,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-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,3R,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-4,6-dimethyl-4-prop-2-enoxyoctan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one (CID 158028372) is 6-[(2R,3R,4R,6S)-3-[(2S,3R,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-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,3R,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-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,3R,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-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)[C@H]1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.

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

The InChIKey is SVDGFQKRAXQVIW-LIUZXMQSSA-N. The full InChI is InChI=1S/C28H48NO7P/c1-12-14-32-28(9,16-17(3)13-2)24(19(5)22-20(6)25(30)36-27(7,8)35-22)34-26-23(37-31)21(29(10)11)15-18(4)33-26/h12,17-19,21,23-24,26H,1,13-16H2,2-11H3/t17-,18+,19-,21?,23+,24+,26-,28+/m0/s1.

What are the key properties of 6-[(2R,3R,4R,6S)-3-[(2S,3R,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-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,3R,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-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 541.67 g/mol, XLogP of 5.71, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,3R,4R,6S)-3-[(2S,3R,6R)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-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 158028372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).