(E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide

C21H27NO6 — CID 10786566

IUPAC(E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](/[N+]([O-])=C/C=C/c3ccccc3)[C@H]2O1
InChIInChI=1S/C21H27NO6/c1-20(2)24-13-15(26-20)17-16(18-19(25-17)28-21(3,4)27-18)22(23)12-8-11-14-9-6-5-7-10-14/h5-12,15-19H,13H2,1-4H3/b11-8+,22-12-/t15-,16-,17-,18-,19-/m1/s1
InChIKeyYFWVBWYAASROLY-DKEXQSRJSA-N
MW389.45 g/mol
LogP2.68
Rot. Bonds4

About (E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide

(E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide (PubChem CID 10786566) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is (E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide.

Molecular Properties

Compound Name(E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide
PubChem CID10786566
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name(E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](/[N+]([O-])=C/C=C/c3ccccc3)[C@H]2O1
InChIInChI=1S/C21H27NO6/c1-20(2)24-13-15(26-20)17-16(18-19(25-17)28-21(3,4)27-18)22(23)12-8-11-14-9-6-5-7-10-14/h5-12,15-19H,13H2,1-4H3/b11-8+,22-12-/t15-,16-,17-,18-,19-/m1/s1
InChIKeyYFWVBWYAASROLY-DKEXQSRJSA-N
XLogP2.68
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide?
The IUPAC name of (E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide (CID 10786566) is (E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide.
What is the SMILES notation for (E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide?
The canonical SMILES for (E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](/[N+]([O-])=C/C=C/c3ccccc3)[C@H]2O1.
What is the InChIKey of (E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide?
The InChIKey is YFWVBWYAASROLY-DKEXQSRJSA-N. The full InChI is InChI=1S/C21H27NO6/c1-20(2)24-13-15(26-20)17-16(18-19(25-17)28-21(3,4)27-18)22(23)12-8-11-14-9-6-5-7-10-14/h5-12,15-19H,13H2,1-4H3/b11-8+,22-12-/t15-,16-,17-,18-,19-/m1/s1.
What are the key properties of (E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide?
(E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide has a molecular weight of 389.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylprop-2-en-1-imine oxide is sourced from PubChem (CID 10786566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).