(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide

C28H35NO5 — CID 134944875

IUPAC(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C(=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H35NO5/c1-5-29(6-2)26(30)22(17-20-13-9-7-10-14-20)18-23-24(31-19-21-15-11-8-12-16-21)25-27(32-23)34-28(3,4)33-25/h7-16,18,23-25,27H,5-6,17,19H2,1-4H3/b22-18+/t23-,24+,25-,27-/m1/s1
InChIKeyDQCXKBBCIKMTOX-XSGIFZIOSA-N
MW465.59 g/mol
LogP4.49
Rot. Bonds9

About (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide

(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide (PubChem CID 134944875) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide
PubChem CID134944875
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C(=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H35NO5/c1-5-29(6-2)26(30)22(17-20-13-9-7-10-14-20)18-23-24(31-19-21-15-11-8-12-16-21)25-27(32-23)34-28(3,4)33-25/h7-16,18,23-25,27H,5-6,17,19H2,1-4H3/b22-18+/t23-,24+,25-,27-/m1/s1
InChIKeyDQCXKBBCIKMTOX-XSGIFZIOSA-N
XLogP4.49
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide with MolForge

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Related Compounds

(E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide
CID 134944876
N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 10139550
N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide
CID 10141114
N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide
CID 12143996
N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 59922389
benzyl N-benzyl-N-[(2R)-2-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxobutyl]carbamate
CID 89534659
1-[3-[2-[3,3-Bis(phenylmethoxy)propoxy]propoxy]butyl]pyrrole-2,5-dione
CID 162225302
4-[2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-N-methoxy-N-methylbenzamide
CID 49800345
3-[2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-N-methoxy-N-methylbenzamide
CID 49800346
4-[(E)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-N-methoxy-N-methylbenzamide
CID 49802379
3-[(E)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-N-methoxy-N-methylbenzamide
CID 49802380
(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N,N-diethylprop-2-enamide
CID 53377281

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide?
The IUPAC name of (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide (CID 134944875) is (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide.
What is the SMILES notation for (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide?
The canonical SMILES for (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide is CCN(CC)C(=O)/C(=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)Cc1ccccc1.
What is the InChIKey of (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide?
The InChIKey is DQCXKBBCIKMTOX-XSGIFZIOSA-N. The full InChI is InChI=1S/C28H35NO5/c1-5-29(6-2)26(30)22(17-20-13-9-7-10-14-20)18-23-24(31-19-21-15-11-8-12-16-21)25-27(32-23)34-28(3,4)33-25/h7-16,18,23-25,27H,5-6,17,19H2,1-4H3/b22-18+/t23-,24+,25-,27-/m1/s1.
What are the key properties of (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide?
(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide has a molecular weight of 465.59 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide is sourced from PubChem (CID 134944875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).