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

C23H41NO7 — CID 156647076

IUPAC2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide
SMILESC=C1CC(CC(=O)NC(OC)C2CC(O)C(C)(C)C(CC(CO)OC)O2)OC(C)C1C
InChIInChI=1S/C23H41NO7/c1-13-8-16(30-15(3)14(13)2)10-21(27)24-22(29-7)18-11-19(26)23(4,5)20(31-18)9-17(12-25)28-6/h14-20,22,25-26H,1,8-12H2,2-7H3,(H,24,27)
InChIKeyAZKXGXZDLDMNFL-UHFFFAOYSA-N
MW443.58 g/mol
LogP1.78
Rot. Bonds9

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

2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide (PubChem CID 156647076) has the molecular formula C23H41NO7 and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide
PubChem CID156647076
Molecular FormulaC23H41NO7
Molecular Weight443.58 g/mol
Exact Mass443.29
IUPAC Name2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide
SMILESC=C1CC(CC(=O)NC(OC)C2CC(O)C(C)(C)C(CC(CO)OC)O2)OC(C)C1C
InChIInChI=1S/C23H41NO7/c1-13-8-16(30-15(3)14(13)2)10-21(27)24-22(29-7)18-11-19(26)23(4,5)20(31-18)9-17(12-25)28-6/h14-20,22,25-26H,1,8-12H2,2-7H3,(H,24,27)
InChIKeyAZKXGXZDLDMNFL-UHFFFAOYSA-N
XLogP1.78
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 51.78
H-Bond Donors ≤ 53
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 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide (CID 156647076) is 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide is C=C1CC(CC(=O)NC(OC)C2CC(O)C(C)(C)C(CC(CO)OC)O2)OC(C)C1C.
What is the InChIKey of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide?
The InChIKey is AZKXGXZDLDMNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO7/c1-13-8-16(30-15(3)14(13)2)10-21(27)24-22(29-7)18-11-19(26)23(4,5)20(31-18)9-17(12-25)28-6/h14-20,22,25-26H,1,8-12H2,2-7H3,(H,24,27).
What are the key properties of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide?
2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide has a molecular weight of 443.58 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide is sourced from PubChem (CID 156647076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).