(3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]

C23H27NO4 — CID 102183814

IUPAC(3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
SMILESCC1(C)O[C@H]2OC3(CN(Cc4ccccc4)C3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C23H27NO4/c1-22(2)26-19-20(25-14-18-11-7-4-8-12-18)23(28-21(19)27-22)15-24(16-23)13-17-9-5-3-6-10-17/h3-12,19-21H,13-16H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyNGCNNYCJCRWYKM-NJYVYQBISA-N
MW381.47 g/mol
LogP3.33
Rot. Bonds5

About (3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]

(3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine] (PubChem CID 102183814) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine].

Molecular Properties

Compound Name(3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
PubChem CID102183814
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
SMILESCC1(C)O[C@H]2OC3(CN(Cc4ccccc4)C3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C23H27NO4/c1-22(2)26-19-20(25-14-18-11-7-4-8-12-18)23(28-21(19)27-22)15-24(16-23)13-17-9-5-3-6-10-17/h3-12,19-21H,13-16H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyNGCNNYCJCRWYKM-NJYVYQBISA-N
XLogP3.33
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine] with MolForge

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Related Compounds

1'-benzyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
CID 24781900
(3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 15384305
[(7R,8R)-6-acetyloxy-2-benzyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 102183819
(5s,6r,8r,9r)-1-Benzyl-6-[3-(benzyl-oxy)propyl]-2-oxo-3,7-dioxa-1-azaspiro[4.4] nonane-8,9-diyl diacetate
CID 129734273
(5s,6r,8s,9r)-1-Benzyl-6-[3-(benzyl-oxy)propyl]-2-oxo-3,7-dioxa-1-azaspiro[4.4] nonane-8,9-diyl diacetate
CID 129734288
(2'S,3aR,5R,6R,6aR)-1'-benzyl-2,2,2'-trimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
CID 134845130
[(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 134845131
N-[[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine
CID 134851520
(1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 135009090
[1-Benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013775
[(2R,3R,4S)-1-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013961
[(2R,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013962

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]?
The IUPAC name of (3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine] (CID 102183814) is (3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine].
What is the SMILES notation for (3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]?
The canonical SMILES for (3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine] is CC1(C)O[C@H]2OC3(CN(Cc4ccccc4)C3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]?
The InChIKey is NGCNNYCJCRWYKM-NJYVYQBISA-N. The full InChI is InChI=1S/C23H27NO4/c1-22(2)26-19-20(25-14-18-11-7-4-8-12-18)23(28-21(19)27-22)15-24(16-23)13-17-9-5-3-6-10-17/h3-12,19-21H,13-16H2,1-2H3/t19-,20-,21+/m1/s1.
What are the key properties of (3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]?
(3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine] has a molecular weight of 381.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine] is sourced from PubChem (CID 102183814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).