N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide

C24H43NO7 — CID 156647069

IUPACN-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
SMILESC=C1CC(CC(=O)NC(OC)C2CC(O)C(C)(C)C(CC(COC)OC)O2)OC(C)C1C
InChIInChI=1S/C24H43NO7/c1-14-9-17(31-16(3)15(14)2)11-22(27)25-23(30-8)19-12-20(26)24(4,5)21(32-19)10-18(29-7)13-28-6/h15-21,23,26H,1,9-13H2,2-8H3,(H,25,27)
InChIKeyJQTXEYSYJPZODK-UHFFFAOYSA-N
MW457.61 g/mol
LogP2.43
Rot. Bonds10

About N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide

N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide (PubChem CID 156647069) has the molecular formula C24H43NO7 and a molecular weight of 457.61 g/mol. Its IUPAC name is N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide.

Molecular Properties

Compound NameN-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
PubChem CID156647069
Molecular FormulaC24H43NO7
Molecular Weight457.61 g/mol
Exact Mass457.30
IUPAC NameN-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
SMILESC=C1CC(CC(=O)NC(OC)C2CC(O)C(C)(C)C(CC(COC)OC)O2)OC(C)C1C
InChIInChI=1S/C24H43NO7/c1-14-9-17(31-16(3)15(14)2)11-22(27)25-23(30-8)19-12-20(26)24(4,5)21(32-19)10-18(29-7)13-28-6/h15-21,23,26H,1,9-13H2,2-8H3,(H,25,27)
InChIKeyJQTXEYSYJPZODK-UHFFFAOYSA-N
XLogP2.43
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Mycalamide A
CID 10345974
Mycalamide B
CID 11060358
Mycalamide D
CID 21603508
18-O-demethylpederin
CID 138319300
Pederin
CID 5381287
Mycalamide C
CID 10002037
Theopederin B
CID 10257500
(2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide (non-preferred name)
CID 44583760
theopederin E
CID 44583759
(2S)-N-[(4S,4aS,6S,8S,8aR)-6-(hydroxymethyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 9981651
(2S)-N-[(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 11755279
N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
CID 9892314

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide?
The IUPAC name of N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide (CID 156647069) is N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide.
What is the SMILES notation for N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide?
The canonical SMILES for N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide is C=C1CC(CC(=O)NC(OC)C2CC(O)C(C)(C)C(CC(COC)OC)O2)OC(C)C1C.
What is the InChIKey of N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide?
The InChIKey is JQTXEYSYJPZODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO7/c1-14-9-17(31-16(3)15(14)2)11-22(27)25-23(30-8)19-12-20(26)24(4,5)21(32-19)10-18(29-7)13-28-6/h15-21,23,26H,1,9-13H2,2-8H3,(H,25,27).
What are the key properties of N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide?
N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide has a molecular weight of 457.61 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide is sourced from PubChem (CID 156647069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).