(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]

C24H29NO4 — CID 134845130

IUPAC(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]
SMILESC[C@@H]1N(Cc2ccccc2)C[C@@]12O[C@@H]1OC(C)(C)O[C@@H]1[C@H]2OCc1ccccc1
InChIInChI=1S/C24H29NO4/c1-17-24(16-25(17)14-18-10-6-4-7-11-18)21(26-15-19-12-8-5-9-13-19)20-22(29-24)28-23(2,3)27-20/h4-13,17,20-22H,14-16H2,1-3H3/t17-,20+,21+,22-,24+/m0/s1
InChIKeyROCXSBUSGMPYQD-REWGZKINSA-N
MW395.50 g/mol
LogP3.72
Rot. Bonds5

About (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]

(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] (PubChem CID 134845130) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID134845130
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(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]
SMILESC[C@@H]1N(Cc2ccccc2)C[C@@]12O[C@@H]1OC(C)(C)O[C@@H]1[C@H]2OCc1ccccc1
InChIInChI=1S/C24H29NO4/c1-17-24(16-25(17)14-18-10-6-4-7-11-18)21(26-15-19-12-8-5-9-13-19)20-22(29-24)28-23(2,3)27-20/h4-13,17,20-22H,14-16H2,1-3H3/t17-,20+,21+,22-,24+/m0/s1
InChIKeyROCXSBUSGMPYQD-REWGZKINSA-N
XLogP3.72
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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] with MolForge

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Related Compounds

(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 11420263
(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
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 25209237
(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide
CID 53253658
(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
[(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
[(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 134845131
(5S,6'R)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 134845332
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,2S)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 134925893

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is C[C@@H]1N(Cc2ccccc2)C[C@@]12O[C@@H]1OC(C)(C)O[C@@H]1[C@H]2OCc1ccccc1.
What is the InChIKey of (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]?
The InChIKey is ROCXSBUSGMPYQD-REWGZKINSA-N. The full InChI is InChI=1S/C24H29NO4/c1-17-24(16-25(17)14-18-10-6-4-7-11-18)21(26-15-19-12-8-5-9-13-19)20-22(29-24)28-23(2,3)27-20/h4-13,17,20-22H,14-16H2,1-3H3/t17-,20+,21+,22-,24+/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 395.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 134845130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).