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

C16H21NO5 — CID 162845505

IUPACN-[(3aR,5S,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CO
InChIInChI=1S/C16H21NO5/c1-16(2)21-13-12(11(9-18)20-15(13)22-16)17(3)14(19)10-7-5-4-6-8-10/h4-8,11-13,15,18H,9H2,1-3H3/t11-,12+,13-,15-/m1/s1
InChIKeyXQVUPRWLKRCGCZ-QVHKTLOISA-N
MW307.35 g/mol
LogP1.00
Rot. Bonds3

About 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

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 (PubChem CID 162845505) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3aR,5S,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-methylbenzamide
PubChem CID162845505
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC NameN-[(3aR,5S,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CO
InChIInChI=1S/C16H21NO5/c1-16(2)21-13-12(11(9-18)20-15(13)22-16)17(3)14(19)10-7-5-4-6-8-10/h4-8,11-13,15,18H,9H2,1-3H3/t11-,12+,13-,15-/m1/s1
InChIKeyXQVUPRWLKRCGCZ-QVHKTLOISA-N
XLogP1.00
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 10564691
[(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
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate
CID 102054460
(3aS,5R,6S,6aS)-2,2-dimethyl-5-(triphenylstannylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 177429410
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzenecarboperoxoate
CID 20848805
(3aR,5S,6R)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 59796059
(3aS,5S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 89108856
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 134864882

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)c1ccccc1)[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CO.
What is the InChIKey of 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?
The InChIKey is XQVUPRWLKRCGCZ-QVHKTLOISA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2)21-13-12(11(9-18)20-15(13)22-16)17(3)14(19)10-7-5-4-6-8-10/h4-8,11-13,15,18H,9H2,1-3H3/t11-,12+,13-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 307.35 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162845505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).