N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide

C15H19NO5 — CID 131879476

IUPACN-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide
SMILESCC1(C)O[C@H]2O[C@H](CNC(=O)c3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C15H19NO5/c1-15(2)20-12-11(17)10(19-14(12)21-15)8-16-13(18)9-6-4-3-5-7-9/h3-7,10-12,14,17H,8H2,1-2H3,(H,16,18)/t10-,11+,12-,14-/m1/s1
InChIKeyKSJJBBYXAUEDAV-GFQSEFKGSA-N
MW293.32 g/mol
LogP0.65
Rot. Bonds3

About N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide

N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide (PubChem CID 131879476) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide
PubChem CID131879476
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC NameN-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide
SMILESCC1(C)O[C@H]2O[C@H](CNC(=O)c3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C15H19NO5/c1-15(2)20-12-11(17)10(19-14(12)21-15)8-16-13(18)9-6-4-3-5-7-9/h3-7,10-12,14,17H,8H2,1-2H3,(H,16,18)/t10-,11+,12-,14-/m1/s1
InChIKeyKSJJBBYXAUEDAV-GFQSEFKGSA-N
XLogP0.65
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide with MolForge

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Related Compounds

[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide
CID 44514827
(3aS,5R,6S,6aS)-2,2-dimethyl-5-(triphenylstannylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 177429410
N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide
CID 18804201
(3aS,5R,6S,6aS)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11731485
(3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11006323
N-[(3aR,5S,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-methylbenzamide
CID 162845505
N-[2-oxo-2-[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]ethylamino]ethyl]benzamide
CID 5087673
(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
CID 124718329
2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione
CID 58618393
N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide
CID 129431401

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide?
The IUPAC name of N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide (CID 131879476) is N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide?
The canonical SMILES for N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide is CC1(C)O[C@H]2O[C@H](CNC(=O)c3ccccc3)[C@H](O)[C@H]2O1.
What is the InChIKey of N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide?
The InChIKey is KSJJBBYXAUEDAV-GFQSEFKGSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2)20-12-11(17)10(19-14(12)21-15)8-16-13(18)9-6-4-3-5-7-9/h3-7,10-12,14,17H,8H2,1-2H3,(H,16,18)/t10-,11+,12-,14-/m1/s1.
What are the key properties of N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide?
N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide has a molecular weight of 293.32 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide is sourced from PubChem (CID 131879476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).