methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate

C20H30N2O12 — CID 16742196

IUPACmethyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate
SMILESCOC(=O)[C@@H](C[C@]1(C(=O)OC)CO[C@@]2(C)N1C(=O)O[C@]2(C)OC)N1C(=O)O[C@](C)(OC)[C@@]1(C)O
InChIInChI=1S/C20H30N2O12/c1-16(27)18(3,30-7)33-14(25)21(16)11(12(23)28-5)9-20(13(24)29-6)10-32-17(2)19(4,31-8)34-15(26)22(17)20/h11,27H,9-10H2,1-8H3/t11-,16-,17-,18+,19+,20-/m1/s1
InChIKeyYEDIUJUNRMMGHW-IIITVBSSSA-N
MW490.46 g/mol
LogP-0.09
Rot. Bonds7

About methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate

methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate (PubChem CID 16742196) has the molecular formula C20H30N2O12 and a molecular weight of 490.46 g/mol. Its IUPAC name is methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate
PubChem CID16742196
Molecular FormulaC20H30N2O12
Molecular Weight490.46 g/mol
Exact Mass490.18
IUPAC Namemethyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate
SMILESCOC(=O)[C@@H](C[C@]1(C(=O)OC)CO[C@@]2(C)N1C(=O)O[C@]2(C)OC)N1C(=O)O[C@](C)(OC)[C@@]1(C)O
InChIInChI=1S/C20H30N2O12/c1-16(27)18(3,30-7)33-14(25)21(16)11(12(23)28-5)9-20(13(24)29-6)10-32-17(2)19(4,31-8)34-15(26)22(17)20/h11,27H,9-10H2,1-8H3/t11-,16-,17-,18+,19+,20-/m1/s1
InChIKeyYEDIUJUNRMMGHW-IIITVBSSSA-N
XLogP-0.09
TPSA159.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-3-prop-2-enyl-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate
CID 102324741
methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate
CID 139038064
methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-c][1,3]oxazole-3-carboxylate
CID 102324737
methyl (2R,5R,6R)-2-(2-hydroxypropan-2-yl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11437784
methyl 2,3-bis(2,5-dioxopyrrolidin-1-yl)propanoate
CID 155803355
methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate
CID 101212710
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
(1R,5R,7R,8R)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
CID 102406005
trimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate
CID 53497338
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid
CID 67414424
(5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 11735637
methyl 3-methyloxaziridine-3-carboxylate
CID 54398424

Frequently Asked Questions

What is the IUPAC name of methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate?
The IUPAC name of methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate (CID 16742196) is methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate.
What is the SMILES notation for methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate?
The canonical SMILES for methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate is COC(=O)[C@@H](C[C@]1(C(=O)OC)CO[C@@]2(C)N1C(=O)O[C@]2(C)OC)N1C(=O)O[C@](C)(OC)[C@@]1(C)O.
What is the InChIKey of methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate?
The InChIKey is YEDIUJUNRMMGHW-IIITVBSSSA-N. The full InChI is InChI=1S/C20H30N2O12/c1-16(27)18(3,30-7)33-14(25)21(16)11(12(23)28-5)9-20(13(24)29-6)10-32-17(2)19(4,31-8)34-15(26)22(17)20/h11,27H,9-10H2,1-8H3/t11-,16-,17-,18+,19+,20-/m1/s1.
What are the key properties of methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate?
methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate has a molecular weight of 490.46 g/mol, XLogP of -0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7S,7aR)-3-[(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl]-7-methoxy-7,7a-dimethyl-5-oxo-2H-[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 16742196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).