N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide

C22H31NO7 — CID 134876636

IUPACN-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide
SMILESCC1(C)OC[C@H]([C@H]2O[C@H](/[N+]([O-])=C/COCc3ccccc3)[C@H]3OC(C)(C)O[C@@]23C)O1
InChIInChI=1S/C22H31NO7/c1-20(2)26-14-16(28-20)17-22(5)18(29-21(3,4)30-22)19(27-17)23(24)11-12-25-13-15-9-7-6-8-10-15/h6-11,16-19H,12-14H2,1-5H3/b23-11-/t16-,17-,18-,19+,22+/m1/s1
InChIKeyMLUOYJPSJFOJIO-JZZFUVKTSA-N
MW421.49 g/mol
LogP2.57
Rot. Bonds6

About N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide

N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide (PubChem CID 134876636) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide.

Molecular Properties

Compound NameN-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide
PubChem CID134876636
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC NameN-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide
SMILESCC1(C)OC[C@H]([C@H]2O[C@H](/[N+]([O-])=C/COCc3ccccc3)[C@H]3OC(C)(C)O[C@@]23C)O1
InChIInChI=1S/C22H31NO7/c1-20(2)26-14-16(28-20)17-22(5)18(29-21(3,4)30-22)19(27-17)23(24)11-12-25-13-15-9-7-6-8-10-15/h6-11,16-19H,12-14H2,1-5H3/b23-11-/t16-,17-,18-,19+,22+/m1/s1
InChIKeyMLUOYJPSJFOJIO-JZZFUVKTSA-N
XLogP2.57
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide
CID 11451336
N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide
CID 134851356
N-[[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1-phenylmethanimine oxide
CID 134851525
N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-phenylmethoxyethanimine oxide
CID 134884113
N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide
CID 134884509
(3aS,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 134996987
(3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 134997108
N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(4-methoxyphenyl)methanimine oxide
CID 135077343
N-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide
CID 135078466
(3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]
CID 67918250
(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole
CID 11254766
N-[(3aS,4S,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide
CID 11417170

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide?
The IUPAC name of N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide (CID 134876636) is N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide.
What is the SMILES notation for N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide?
The canonical SMILES for N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide is CC1(C)OC[C@H]([C@H]2O[C@H](/[N+]([O-])=C/COCc3ccccc3)[C@H]3OC(C)(C)O[C@@]23C)O1.
What is the InChIKey of N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide?
The InChIKey is MLUOYJPSJFOJIO-JZZFUVKTSA-N. The full InChI is InChI=1S/C22H31NO7/c1-20(2)26-14-16(28-20)17-22(5)18(29-21(3,4)30-22)19(27-17)23(24)11-12-25-13-15-9-7-6-8-10-15/h6-11,16-19H,12-14H2,1-5H3/b23-11-/t16-,17-,18-,19+,22+/m1/s1.
What are the key properties of N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide?
N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide has a molecular weight of 421.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide is sourced from PubChem (CID 134876636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).