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-naphthalen-1-ylmethanimine oxide

C23H27NO6 — CID 135077449

IUPACN-[(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-naphthalen-1-ylmethanimine oxide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](/[N+]([O-])=C/c1cccc3ccccc13)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H27NO6/c1-22(2)26-13-17(28-22)18-19-20(30-23(3,4)29-19)21(27-18)24(25)12-15-10-7-9-14-8-5-6-11-16(14)15/h5-12,17-21H,13H2,1-4H3/b24-12-/t17-,18-,19+,20+,21-/m1/s1
InChIKeyMQEFHGBPNYVGMA-GROLXYFKSA-N
MW413.47 g/mol
LogP3.17
Rot. Bonds3

About 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-naphthalen-1-ylmethanimine oxide

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-naphthalen-1-ylmethanimine oxide (PubChem CID 135077449) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 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-naphthalen-1-ylmethanimine oxide.

Molecular Properties

Compound NameN-[(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-naphthalen-1-ylmethanimine oxide
PubChem CID135077449
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC NameN-[(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-naphthalen-1-ylmethanimine oxide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](/[N+]([O-])=C/c1cccc3ccccc13)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H27NO6/c1-22(2)26-13-17(28-22)18-19-20(30-23(3,4)29-19)21(27-18)24(25)12-15-10-7-9-14-8-5-6-11-16(14)15/h5-12,17-21H,13H2,1-4H3/b24-12-/t17-,18-,19+,20+,21-/m1/s1
InChIKeyMQEFHGBPNYVGMA-GROLXYFKSA-N
XLogP3.17
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 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-naphthalen-1-ylmethanimine oxide?
The IUPAC name of 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-naphthalen-1-ylmethanimine oxide (CID 135077449) is 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-naphthalen-1-ylmethanimine oxide.
What is the SMILES notation for 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-naphthalen-1-ylmethanimine oxide?
The canonical SMILES for 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-naphthalen-1-ylmethanimine oxide is CC1(C)O[C@@H]2[C@H](O1)[C@H](/[N+]([O-])=C/c1cccc3ccccc13)O[C@@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of 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-naphthalen-1-ylmethanimine oxide?
The InChIKey is MQEFHGBPNYVGMA-GROLXYFKSA-N. The full InChI is InChI=1S/C23H27NO6/c1-22(2)26-13-17(28-22)18-19-20(30-23(3,4)29-19)21(27-18)24(25)12-15-10-7-9-14-8-5-6-11-16(14)15/h5-12,17-21H,13H2,1-4H3/b24-12-/t17-,18-,19+,20+,21-/m1/s1.
What are the key properties of 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-naphthalen-1-ylmethanimine oxide?
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-naphthalen-1-ylmethanimine oxide has a molecular weight of 413.47 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-naphthalen-1-ylmethanimine oxide is sourced from PubChem (CID 135077449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).