1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine

C30H33NO5 — CID 135024068

IUPAC1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
SMILESCC1(C)OC2C(OCc3ccccc3)[C@H](/C=N/Cc3ccccc3)O[C@@]2(COCc2ccccc2)O1
InChIInChI=1S/C30H33NO5/c1-29(2)35-28-27(33-21-25-16-10-5-11-17-25)26(19-31-18-23-12-6-3-7-13-23)34-30(28,36-29)22-32-20-24-14-8-4-9-15-24/h3-17,19,26-28H,18,20-22H2,1-2H3/b31-19+/t26-,27?,28?,30-/m0/s1
InChIKeyZNQYANGQSJIVJH-RRQHRINLSA-N
MW487.60 g/mol
LogP5.31
Rot. Bonds10

About 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine

1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine (PubChem CID 135024068) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine.

Molecular Properties

Compound Name1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
PubChem CID135024068
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Name1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
SMILESCC1(C)OC2C(OCc3ccccc3)[C@H](/C=N/Cc3ccccc3)O[C@@]2(COCc2ccccc2)O1
InChIInChI=1S/C30H33NO5/c1-29(2)35-28-27(33-21-25-16-10-5-11-17-25)26(19-31-18-23-12-6-3-7-13-23)34-30(28,36-29)22-32-20-24-14-8-4-9-15-24/h3-17,19,26-28H,18,20-22H2,1-2H3/b31-19+/t26-,27?,28?,30-/m0/s1
InChIKeyZNQYANGQSJIVJH-RRQHRINLSA-N
XLogP5.31
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine with MolForge

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Related Compounds

(Z)-N-[[(3aR,5R,6S,6aR)-6-(Benzyloxy)-2,2-dimethyl-6-(trifluoromethyl)-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylene]-1-phenylmethanamine oxide
CID 145865614
Mveveebnmblbjg-pmacekpbsa-
CID 10860732
(2S)-N-(2,3-Dibenzyloxypropylidene)benzylamine
CID 10959323
N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide
CID 9998318
(2S)-N-benzyl-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine
CID 11751016
N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine
CID 14709900
1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 134851526
1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine oxide
CID 134877388
1-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine oxide
CID 134877421
N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide
CID 134924179
(Z)-3-[2,2-dimethyl-5-(tributylstannyloxymethyl)-1,3-dioxolan-4-yl]-N,2,3-tris(phenylmethoxy)propan-1-imine
CID 135021150
1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
CID 135024161

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine?
The IUPAC name of 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine (CID 135024068) is 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine.
What is the SMILES notation for 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine?
The canonical SMILES for 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine is CC1(C)OC2C(OCc3ccccc3)[C@H](/C=N/Cc3ccccc3)O[C@@]2(COCc2ccccc2)O1.
What is the InChIKey of 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine?
The InChIKey is ZNQYANGQSJIVJH-RRQHRINLSA-N. The full InChI is InChI=1S/C30H33NO5/c1-29(2)35-28-27(33-21-25-16-10-5-11-17-25)26(19-31-18-23-12-6-3-7-13-23)34-30(28,36-29)22-32-20-24-14-8-4-9-15-24/h3-17,19,26-28H,18,20-22H2,1-2H3/b31-19+/t26-,27?,28?,30-/m0/s1.
What are the key properties of 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine?
1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine has a molecular weight of 487.60 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine is sourced from PubChem (CID 135024068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).