(3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal

C26H44NO8P — CID 134544366

IUPAC(3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal
SMILESCO[C@](C)(C[C@@H](C)CC=O)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C26H44NO8P/c1-15(11-12-28)14-26(7,31-10)22(17(3)20-18(4)23(29)35-25(5,6)34-20)33-24-21(36-30)19(27(8)9)13-16(2)32-24/h12,15-17,19,21-22,24H,11,13-14H2,1-10H3/t15-,16?,17-,19?,21?,22+,24-,26+/m0/s1
InChIKeyYEXQOXRUDNIMQZ-BMOGLVMASA-N
MW529.61 g/mol
LogP4.34
Rot. Bonds12

About (3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal

(3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal (PubChem CID 134544366) has the molecular formula C26H44NO8P and a molecular weight of 529.61 g/mol. Its IUPAC name is (3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal.

Molecular Properties

Compound Name(3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal
PubChem CID134544366
Molecular FormulaC26H44NO8P
Molecular Weight529.61 g/mol
Exact Mass529.28
IUPAC Name(3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal
SMILESCO[C@](C)(C[C@@H](C)CC=O)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C26H44NO8P/c1-15(11-12-28)14-26(7,31-10)22(17(3)20-18(4)23(29)35-25(5,6)34-20)33-24-21(36-30)19(27(8)9)13-16(2)32-24/h12,15-17,19,21-22,24H,11,13-14H2,1-10H3/t15-,16?,17-,19?,21?,22+,24-,26+/m0/s1
InChIKeyYEXQOXRUDNIMQZ-BMOGLVMASA-N
XLogP4.34
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal?
The IUPAC name of (3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal (CID 134544366) is (3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal.
What is the SMILES notation for (3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal?
The canonical SMILES for (3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal is CO[C@](C)(C[C@@H](C)CC=O)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.
What is the InChIKey of (3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal?
The InChIKey is YEXQOXRUDNIMQZ-BMOGLVMASA-N. The full InChI is InChI=1S/C26H44NO8P/c1-15(11-12-28)14-26(7,31-10)22(17(3)20-18(4)23(29)35-25(5,6)34-20)33-24-21(36-30)19(27(8)9)13-16(2)32-24/h12,15-17,19,21-22,24H,11,13-14H2,1-10H3/t15-,16?,17-,19?,21?,22+,24-,26+/m0/s1.
What are the key properties of (3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal?
(3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal has a molecular weight of 529.61 g/mol, XLogP of 4.34, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-5-methoxy-3,5-dimethyl-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octanal is sourced from PubChem (CID 134544366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).