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

C15H18N2O5 — CID 11312796

IUPACN-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide
SMILESCC1(C)O[C@H]2O[C@H](/C=N/NC(=O)c3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C15H18N2O5/c1-15(2)21-12-11(18)10(20-14(12)22-15)8-16-17-13(19)9-6-4-3-5-7-9/h3-8,10-12,14,18H,1-2H3,(H,17,19)/b16-8+/t10-,11+,12-,14-/m1/s1
InChIKeyPSRCFJCFYYLOCQ-CUSFVUMKSA-N
MW306.32 g/mol
LogP0.64
Rot. Bonds3

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

N-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide (PubChem CID 11312796) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is N-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide
PubChem CID11312796
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC NameN-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide
SMILESCC1(C)O[C@H]2O[C@H](/C=N/NC(=O)c3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C15H18N2O5/c1-15(2)21-12-11(18)10(20-14(12)22-15)8-16-17-13(19)9-6-4-3-5-7-9/h3-8,10-12,14,18H,1-2H3,(H,17,19)/b16-8+/t10-,11+,12-,14-/m1/s1
InChIKeyPSRCFJCFYYLOCQ-CUSFVUMKSA-N
XLogP0.64
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 5970679
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CID 145985186
Arabinose-benzoylhydrazon
CID 129888589
N-[(E)-2,3,4,5,6-pentahydroxyhexylideneamino]benzamide
CID 5381368
d-Glucose benzoyl-hydrazone
CID 129720602
4-methyl-N-[(E)-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylideneamino]benzamide
CID 176433256
3-fluoro-N-[(E)-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide
CID 121008383
3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide
CID 131875354
N-(2,3,4,5-tetrahydroxyhexylideneamino)benzamide
CID 3961342
N-[(Z)-2,3,4,5,6-pentahydroxyhexylideneamino]benzamide
CID 6165995
N-(2,3,4,5-tetrahydroxypentylideneamino)benzamide
CID 3271792
N-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide
CID 154142280

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide (CID 11312796) is N-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide is CC1(C)O[C@H]2O[C@H](/C=N/NC(=O)c3ccccc3)[C@H](O)[C@H]2O1.
What is the InChIKey of N-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide?
The InChIKey is PSRCFJCFYYLOCQ-CUSFVUMKSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-15(2)21-12-11(18)10(20-14(12)22-15)8-16-17-13(19)9-6-4-3-5-7-9/h3-8,10-12,14,18H,1-2H3,(H,17,19)/b16-8+/t10-,11+,12-,14-/m1/s1.
What are the key properties of N-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide?
N-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide has a molecular weight of 306.32 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 11312796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).