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

C25H43NO7 — CID 175177047

IUPAC(2R,4R,5R,6R)-5-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal
SMILESCO[C@](C)(C[C@@H](C)C=O)[C@H](O[C@H]1C[C@H](N(C)C)C[C@@H](C)O1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C25H43NO7/c1-15(14-27)13-25(7,29-10)22(31-20-12-19(26(8)9)11-16(2)30-20)17(3)21-18(4)23(28)33-24(5,6)32-21/h14-17,19-20,22H,11-13H2,1-10H3/t15-,16-,17+,19-,20+,22-,25-/m1/s1
InChIKeyCJGZVZOXSCQFLJ-LNXFQPDXSA-N
MW469.62 g/mol
LogP3.68
Rot. Bonds10

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

(2R,4R,5R,6R)-5-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal (PubChem CID 175177047) has the molecular formula C25H43NO7 and a molecular weight of 469.62 g/mol. Its IUPAC name is (2R,4R,5R,6R)-5-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal.

Molecular Properties

Compound Name(2R,4R,5R,6R)-5-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal
PubChem CID175177047
Molecular FormulaC25H43NO7
Molecular Weight469.62 g/mol
Exact Mass469.30
IUPAC Name(2R,4R,5R,6R)-5-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal
SMILESCO[C@](C)(C[C@@H](C)C=O)[C@H](O[C@H]1C[C@H](N(C)C)C[C@@H](C)O1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C25H43NO7/c1-15(14-27)13-25(7,29-10)22(31-20-12-19(26(8)9)11-16(2)30-20)17(3)21-18(4)23(28)33-24(5,6)32-21/h14-17,19-20,22H,11-13H2,1-10H3/t15-,16-,17+,19-,20+,22-,25-/m1/s1
InChIKeyCJGZVZOXSCQFLJ-LNXFQPDXSA-N
XLogP3.68
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-5-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?
The IUPAC name of (2R,4R,5R,6R)-5-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal (CID 175177047) is (2R,4R,5R,6R)-5-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-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,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?
The canonical SMILES for (2R,4R,5R,6R)-5-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal is CO[C@](C)(C[C@@H](C)C=O)[C@H](O[C@H]1C[C@H](N(C)C)C[C@@H](C)O1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.
What is the InChIKey of (2R,4R,5R,6R)-5-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?
The InChIKey is CJGZVZOXSCQFLJ-LNXFQPDXSA-N. The full InChI is InChI=1S/C25H43NO7/c1-15(14-27)13-25(7,29-10)22(31-20-12-19(26(8)9)11-16(2)30-20)17(3)21-18(4)23(28)33-24(5,6)32-21/h14-17,19-20,22H,11-13H2,1-10H3/t15-,16-,17+,19-,20+,22-,25-/m1/s1.
What are the key properties of (2R,4R,5R,6R)-5-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?
(2R,4R,5R,6R)-5-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal has a molecular weight of 469.62 g/mol, XLogP of 3.68, 10 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,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal is sourced from PubChem (CID 175177047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).