methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate

C19H29NO8 — CID 23258456

IUPACmethyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate
SMILESCOC(=O)C1CON2[C@H]1CC[C@@]21O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H29NO8/c1-17(2)23-9-12(25-17)13-14-15(28-18(3,4)26-14)19(27-13)7-6-11-10(16(21)22-5)8-24-20(11)19/h10-15H,6-9H2,1-5H3/t10?,11-,12+,13+,14-,15-,19-/m0/s1
InChIKeyTYKJPUHTNANKLP-MXNSZSKZSA-N
MW399.44 g/mol
LogP0.95
Rot. Bonds2

About methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate

methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate (PubChem CID 23258456) has the molecular formula C19H29NO8 and a molecular weight of 399.44 g/mol. Its IUPAC name is methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate
PubChem CID23258456
Molecular FormulaC19H29NO8
Molecular Weight399.44 g/mol
Exact Mass399.19
IUPAC Namemethyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate
SMILESCOC(=O)C1CON2[C@H]1CC[C@@]21O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H29NO8/c1-17(2)23-9-12(25-17)13-14-15(28-18(3,4)26-14)19(27-13)7-6-11-10(16(21)22-5)8-24-20(11)19/h10-15H,6-9H2,1-5H3/t10?,11-,12+,13+,14-,15-,19-/m0/s1
InChIKeyTYKJPUHTNANKLP-MXNSZSKZSA-N
XLogP0.95
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
methyl (3aS,4S,6R,6aS)-4-amino-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 10925164
methyl (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 102229442
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 175959014
methyl 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
CID 12719564
methyl 2-[(3aS,4R,6R,6aS)-4-benzylsulfanyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
CID 132561975
(3aR,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-ol
CID 12719632
(3aR,4R,6S,6aR)-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-ol
CID 11436871
(3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 11748822

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate?
The IUPAC name of methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate (CID 23258456) is methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate.
What is the SMILES notation for methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate?
The canonical SMILES for methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate is COC(=O)C1CON2[C@H]1CC[C@@]21O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate?
The InChIKey is TYKJPUHTNANKLP-MXNSZSKZSA-N. The full InChI is InChI=1S/C19H29NO8/c1-17(2)23-9-12(25-17)13-14-15(28-18(3,4)26-14)19(27-13)7-6-11-10(16(21)22-5)8-24-20(11)19/h10-15H,6-9H2,1-5H3/t10?,11-,12+,13+,14-,15-,19-/m0/s1.
What are the key properties of methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate?
methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-3-carboxylate is sourced from PubChem (CID 23258456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).