(1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine

C26H31NO4 — CID 42624758

IUPAC(1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine
SMILESC=C[C@@H](NCc1ccccc1)[C@@H]1O[C@@]2(C=C)OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H31NO4/c1-5-21(27-17-19-13-9-7-10-14-19)22-23(28-18-20-15-11-8-12-16-20)24-26(6-2,29-22)31-25(3,4)30-24/h5-16,21-24,27H,1-2,17-18H2,3-4H3/t21-,22+,23-,24+,26+/m1/s1
InChIKeyWJHIEYGAGLDHEE-OXCVBPRPSA-N
MW421.54 g/mol
LogP4.35
Rot. Bonds9

About (1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine

(1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine (PubChem CID 42624758) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine.

Molecular Properties

Compound Name(1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine
PubChem CID42624758
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine
SMILESC=C[C@@H](NCc1ccccc1)[C@@H]1O[C@@]2(C=C)OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H31NO4/c1-5-21(27-17-19-13-9-7-10-14-19)22-23(28-18-20-15-11-8-12-16-20)24-26(6-2,29-22)31-25(3,4)30-24/h5-16,21-24,27H,1-2,17-18H2,3-4H3/t21-,22+,23-,24+,26+/m1/s1
InChIKeyWJHIEYGAGLDHEE-OXCVBPRPSA-N
XLogP4.35
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine with MolForge

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Related Compounds

N-[(1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-N-benzylhydroxylamine
CID 42624722
[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 42624752
(2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid
CID 20753324
N-[(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-N-benzylhydroxylamine
CID 10669321
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11269526
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
(1S,5S,6S,7S,8R)-3,3-dimethyl-6-phenylmethoxy-2,4,11-trioxatricyclo[5.3.1.01,5]undecan-8-amine
CID 42624749
(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
CID 11023166
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
tert-butyl (4R,5R)-4-[(1R)-1-(benzylamino)prop-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 101074532
CID 3257099
CID 3257099

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine?
The IUPAC name of (1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine (CID 42624758) is (1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine.
What is the SMILES notation for (1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine?
The canonical SMILES for (1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine is C=C[C@@H](NCc1ccccc1)[C@@H]1O[C@@]2(C=C)OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of (1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine?
The InChIKey is WJHIEYGAGLDHEE-OXCVBPRPSA-N. The full InChI is InChI=1S/C26H31NO4/c1-5-21(27-17-19-13-9-7-10-14-19)22-23(28-18-20-15-11-8-12-16-20)24-26(6-2,29-22)31-25(3,4)30-24/h5-16,21-24,27H,1-2,17-18H2,3-4H3/t21-,22+,23-,24+,26+/m1/s1.
What are the key properties of (1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine?
(1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine has a molecular weight of 421.54 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine is sourced from PubChem (CID 42624758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).