[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H49N3O6 — CID 143614345

IUPAC[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(=O)N(C)CCN(C)C)C(C)C)CO2
InChIInChI=1S/C27H49N3O6/c1-18(2)12-16-34-26(5,6)23-22(33-10)20(11-13-27(23)17-35-27)36-25(32)28-21(19(3)4)24(31)30(9)15-14-29(7)8/h12,19-23H,11,13-17H2,1-10H3,(H,28,32)/t20-,21-,22-,23-,27+/m1/s1
InChIKeyQTYYIYQQXTXNML-HLGBLHBBSA-N
MW511.70 g/mol
LogP3.08
Rot. Bonds12

About [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 143614345) has the molecular formula C27H49N3O6 and a molecular weight of 511.70 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID143614345
Molecular FormulaC27H49N3O6
Molecular Weight511.70 g/mol
Exact Mass511.36
IUPAC Name[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(=O)N(C)CCN(C)C)C(C)C)CO2
InChIInChI=1S/C27H49N3O6/c1-18(2)12-16-34-26(5,6)23-22(33-10)20(11-13-27(23)17-35-27)36-25(32)28-21(19(3)4)24(31)30(9)15-14-29(7)8/h12,19-23H,11,13-17H2,1-10H3,(H,28,32)/t20-,21-,22-,23-,27+/m1/s1
InChIKeyQTYYIYQQXTXNML-HLGBLHBBSA-N
XLogP3.08
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.70
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 143614345) is [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(=O)N(C)CCN(C)C)C(C)C)CO2.
What is the InChIKey of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QTYYIYQQXTXNML-HLGBLHBBSA-N. The full InChI is InChI=1S/C27H49N3O6/c1-18(2)12-16-34-26(5,6)23-22(33-10)20(11-13-27(23)17-35-27)36-25(32)28-21(19(3)4)24(31)30(9)15-14-29(7)8/h12,19-23H,11,13-17H2,1-10H3,(H,28,32)/t20-,21-,22-,23-,27+/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 511.70 g/mol, XLogP of 3.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143614345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).