N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide

C14H20F3NO6 — CID 167221601

IUPACN-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
SMILESC=CCO[C@H]1O[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C14H20F3NO6/c1-4-5-21-11-8(18-12(20)14(15,16)17)10-9(7(6-19)22-11)23-13(2,3)24-10/h4,7-11,19H,1,5-6H2,2-3H3,(H,18,20)/t7-,8-,9+,10-,11+/m1/s1
InChIKeyMQEWXHCECDLODW-NZFPMDFQSA-N
MW355.31 g/mol
LogP0.47
Rot. Bonds5

About N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide

N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide (PubChem CID 167221601) has the molecular formula C14H20F3NO6 and a molecular weight of 355.31 g/mol. Its IUPAC name is N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
PubChem CID167221601
Molecular FormulaC14H20F3NO6
Molecular Weight355.31 g/mol
Exact Mass355.12
IUPAC NameN-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
SMILESC=CCO[C@H]1O[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C14H20F3NO6/c1-4-5-21-11-8(18-12(20)14(15,16)17)10-9(7(6-19)22-11)23-13(2,3)24-10/h4,7-11,19H,1,5-6H2,2-3H3,(H,18,20)/t7-,8-,9+,10-,11+/m1/s1
InChIKeyMQEWXHCECDLODW-NZFPMDFQSA-N
XLogP0.47
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

2,2,2-trifluoro-N-(8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 5076810
N-[(6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide;undecane
CID 91305899
N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
CID 11130786
2,2,2-trifluoro-N-[(2S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-prop-2-enoxyoxan-3-yl]acetamide
CID 59080406
[(3aR,6R,6aR)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 45094512
N-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]acetamide
CID 89290998
N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
CID 59080405
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 25258996
(3aR,6R,6aR)-2,2-dimethyl-4-prop-2-enoxy-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11832466
potassium;(2R,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[(2S,3R,4R,6R)-4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate
CID 159774102
potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate
CID 159774101
[(3aR,4R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 129137009

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide (CID 167221601) is N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide is C=CCO[C@H]1O[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide?
The InChIKey is MQEWXHCECDLODW-NZFPMDFQSA-N. The full InChI is InChI=1S/C14H20F3NO6/c1-4-5-21-11-8(18-12(20)14(15,16)17)10-9(7(6-19)22-11)23-13(2,3)24-10/h4,7-11,19H,1,5-6H2,2-3H3,(H,18,20)/t7-,8-,9+,10-,11+/m1/s1.
What are the key properties of N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide?
N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide has a molecular weight of 355.31 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 167221601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).