[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C26H45N3O6 — CID 10228513

About [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10228513) has the molecular formula C26H45N3O6 and a molecular weight of 495.66 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 10228513
• Molecular Formula: C26H45N3O6
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.33
• IUPAC Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)NCCN(C)C)C(C)C)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
• InChI: InChI=1S/C26H45N3O6/c1-16(2)9-10-19-25(5,35-19)22-21(32-8)18(11-12-26(22)15-33-26)34-24(31)28-20(17(3)4)23(30)27-13-14-29(6)7/h9,17-22H,10-15H2,1-8H3,(H,27,30)(H,28,31)/t18-,19-,20-,21-,22-,25-,26+/m1/s1
• InChIKey: JTPNUQVXWGAPPK-YXOZMWBCSA-N
• XLogP: 2.49
• TPSA: 104.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10228513) is [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)NCCN(C)C)C(C)C)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C.

What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JTPNUQVXWGAPPK-YXOZMWBCSA-N. The full InChI is InChI=1S/C26H45N3O6/c1-16(2)9-10-19-25(5,35-19)22-21(32-8)18(11-12-26(22)15-33-26)34-24(31)28-20(17(3)4)23(30)27-13-14-29(6)7/h9,17-22H,10-15H2,1-8H3,(H,27,30)(H,28,31)/t18-,19-,20-,21-,22-,25-,26+/m1/s1.

What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 495.66 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10228513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).