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

C22H39NO7 — CID 142428417

IUPACN-[[6-(2,3-dihydroxypropyl)-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(O)CO)O2)OC(C)C1C
InChIInChI=1S/C22H39NO7/c1-12-7-16(29-14(3)13(12)2)9-20(27)23-21(28-6)17-10-18(26)22(4,5)19(30-17)8-15(25)11-24/h13-19,21,24-26H,1,7-11H2,2-6H3,(H,23,27)
InChIKeyOBUNMDXTKMIXGA-UHFFFAOYSA-N
MW429.55 g/mol
LogP1.12
Rot. Bonds8

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

N-[[6-(2,3-dihydroxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide (PubChem CID 142428417) has the molecular formula C22H39NO7 and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[[6-(2,3-dihydroxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide.

Molecular Properties

Compound NameN-[[6-(2,3-dihydroxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
PubChem CID142428417
Molecular FormulaC22H39NO7
Molecular Weight429.55 g/mol
Exact Mass429.27
IUPAC NameN-[[6-(2,3-dihydroxypropyl)-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(O)CO)O2)OC(C)C1C
InChIInChI=1S/C22H39NO7/c1-12-7-16(29-14(3)13(12)2)9-20(27)23-21(28-6)17-10-18(26)22(4,5)19(30-17)8-15(25)11-24/h13-19,21,24-26H,1,7-11H2,2-6H3,(H,23,27)
InChIKeyOBUNMDXTKMIXGA-UHFFFAOYSA-N
XLogP1.12
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.12
H-Bond Donors ≤ 54
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-dihydroxypropyl)-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-dihydroxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide (CID 142428417) is N-[[6-(2,3-dihydroxypropyl)-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-dihydroxypropyl)-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-dihydroxypropyl)-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(O)CO)O2)OC(C)C1C.
What is the InChIKey of N-[[6-(2,3-dihydroxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide?
The InChIKey is OBUNMDXTKMIXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO7/c1-12-7-16(29-14(3)13(12)2)9-20(27)23-21(28-6)17-10-18(26)22(4,5)19(30-17)8-15(25)11-24/h13-19,21,24-26H,1,7-11H2,2-6H3,(H,23,27).
What are the key properties of N-[[6-(2,3-dihydroxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide?
N-[[6-(2,3-dihydroxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide has a molecular weight of 429.55 g/mol, XLogP of 1.12, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2,3-dihydroxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide is sourced from PubChem (CID 142428417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).