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

C22H37NO7 — CID 118053347

IUPAC[(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate
SMILESCOCCOCCNC(=O)O[C@@H]1CC[C@]2(CO2)C(C2(C)O[C@@H]2/C=C/C(C)C)[C@@H]1OC
InChIInChI=1S/C22H37NO7/c1-15(2)6-7-17-21(3,30-17)19-18(26-5)16(8-9-22(19)14-28-22)29-20(24)23-10-11-27-13-12-25-4/h6-7,15-19H,8-14H2,1-5H3,(H,23,24)/b7-6+/t16-,17-,18-,19?,21?,22+/m1/s1
InChIKeyLNVZECJTOPKRLP-YHZAZDEQSA-N
MW427.54 g/mol
LogP2.31
Rot. Bonds11

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

[(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate (PubChem CID 118053347) has the molecular formula C22H37NO7 and a molecular weight of 427.54 g/mol. Its IUPAC name is [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate.

Molecular Properties

Compound Name[(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate
PubChem CID118053347
Molecular FormulaC22H37NO7
Molecular Weight427.54 g/mol
Exact Mass427.26
IUPAC Name[(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate
SMILESCOCCOCCNC(=O)O[C@@H]1CC[C@]2(CO2)C(C2(C)O[C@@H]2/C=C/C(C)C)[C@@H]1OC
InChIInChI=1S/C22H37NO7/c1-15(2)6-7-17-21(3,30-17)19-18(26-5)16(8-9-22(19)14-28-22)29-20(24)23-10-11-27-13-12-25-4/h6-7,15-19H,8-14H2,1-5H3,(H,23,24)/b7-6+/t16-,17-,18-,19?,21?,22+/m1/s1
InChIKeyLNVZECJTOPKRLP-YHZAZDEQSA-N
XLogP2.31
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate?
The IUPAC name of [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate (CID 118053347) is [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate.
What is the SMILES notation for [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate?
The canonical SMILES for [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate is COCCOCCNC(=O)O[C@@H]1CC[C@]2(CO2)C(C2(C)O[C@@H]2/C=C/C(C)C)[C@@H]1OC.
What is the InChIKey of [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate?
The InChIKey is LNVZECJTOPKRLP-YHZAZDEQSA-N. The full InChI is InChI=1S/C22H37NO7/c1-15(2)6-7-17-21(3,30-17)19-18(26-5)16(8-9-22(19)14-28-22)29-20(24)23-10-11-27-13-12-25-4/h6-7,15-19H,8-14H2,1-5H3,(H,23,24)/b7-6+/t16-,17-,18-,19?,21?,22+/m1/s1.
What are the key properties of [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate?
[(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate has a molecular weight of 427.54 g/mol, XLogP of 2.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate is sourced from PubChem (CID 118053347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).