methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

C23H31NO12 — CID 71813645

IUPACmethyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESC=C(C)C[C@]1(C(=O)OC)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C23H31NO12/c1-11(2)8-23(21(29)31-7)9-16-18(24(12(3)25)22(30)35-16)20(36-23)19(34-15(6)28)17(33-14(5)27)10-32-13(4)26/h16-20H,1,8-10H2,2-7H3/t16-,17+,18+,19+,20+,23+/m0/s1
InChIKeyBMRPJEJJQNIGCZ-GCIBVHORSA-N
MW513.50 g/mol
LogP0.82
Rot. Bonds9

About methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 71813645) has the molecular formula C23H31NO12 and a molecular weight of 513.50 g/mol. Its IUPAC name is methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID71813645
Molecular FormulaC23H31NO12
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Namemethyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESC=C(C)C[C@]1(C(=O)OC)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C23H31NO12/c1-11(2)8-23(21(29)31-7)9-16-18(24(12(3)25)22(30)35-16)20(36-23)19(34-15(6)28)17(33-14(5)27)10-32-13(4)26/h16-20H,1,8-10H2,2-7H3/t16-,17+,18+,19+,20+,23+/m0/s1
InChIKeyBMRPJEJJQNIGCZ-GCIBVHORSA-N
XLogP0.82
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-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 (2S,4S,5R,6R)-4,5-diacetyloxy-2-(2-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10414700
methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate
CID 101206024
methyl (2R,4S,5R,6R)-4,5-diacetyloxy-2-methoxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 14104843
methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 88860639
methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 121459141
methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 23240052
methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 46935375
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 164889210
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
CID 101018603
methyl (2S,4R,5R)-5-acetamido-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 130335613
methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101171937

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 71813645) is methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is C=C(C)C[C@]1(C(=O)OC)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is BMRPJEJJQNIGCZ-GCIBVHORSA-N. The full InChI is InChI=1S/C23H31NO12/c1-11(2)8-23(21(29)31-7)9-16-18(24(12(3)25)22(30)35-16)20(36-23)19(34-15(6)28)17(33-14(5)27)10-32-13(4)26/h16-20H,1,8-10H2,2-7H3/t16-,17+,18+,19+,20+,23+/m0/s1.
What are the key properties of methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 513.50 g/mol, XLogP of 0.82, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 71813645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).