N-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

C21H33F2NO8 — CID 143918644

IUPACN-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](OC)(C(O)C(=O)NC2OCO[C@H]3[C@@H]2OC(CO)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C
InChIInChI=1S/C21H33F2NO8/c1-10-7-20(28-6,32-12(3)11(10)2)15(26)17(27)24-18-14-16(29-9-30-18)21(22,23)19(4,5)13(8-25)31-14/h11-16,18,25-26H,1,7-9H2,2-6H3,(H,24,27)/t11-,12-,13?,14+,15?,16+,18?,20-/m1/s1
InChIKeyLARBBWFCFJLRFB-RRGREBFSSA-N
MW465.49 g/mol
LogP0.93
Rot. Bonds5

About N-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

N-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 143918644) has the molecular formula C21H33F2NO8 and a molecular weight of 465.49 g/mol. Its IUPAC name is N-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
PubChem CID143918644
Molecular FormulaC21H33F2NO8
Molecular Weight465.49 g/mol
Exact Mass465.22
IUPAC NameN-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](OC)(C(O)C(=O)NC2OCO[C@H]3[C@@H]2OC(CO)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C
InChIInChI=1S/C21H33F2NO8/c1-10-7-20(28-6,32-12(3)11(10)2)15(26)17(27)24-18-14-16(29-9-30-18)21(22,23)19(4,5)13(8-25)31-14/h11-16,18,25-26H,1,7-9H2,2-6H3,(H,24,27)/t11-,12-,13?,14+,15?,16+,18?,20-/m1/s1
InChIKeyLARBBWFCFJLRFB-RRGREBFSSA-N
XLogP0.93
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide with MolForge

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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-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The IUPAC name of N-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[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 143918644) is N-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.
What is the SMILES notation for N-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The canonical SMILES for N-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1C[C@](OC)(C(O)C(=O)NC2OCO[C@H]3[C@@H]2OC(CO)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C.
What is the InChIKey of N-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The InChIKey is LARBBWFCFJLRFB-RRGREBFSSA-N. The full InChI is InChI=1S/C21H33F2NO8/c1-10-7-20(28-6,32-12(3)11(10)2)15(26)17(27)24-18-14-16(29-9-30-18)21(22,23)19(4,5)13(8-25)31-14/h11-16,18,25-26H,1,7-9H2,2-6H3,(H,24,27)/t11-,12-,13?,14+,15?,16+,18?,20-/m1/s1.
What are the key properties of N-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
N-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 465.49 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8aS)-8,8-difluoro-6-(hydroxymethyl)-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 143918644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).