ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate

C32H42N4O8 — CID 118122471

IUPACethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
SMILESCCOC(=O)/C(=C1/C=C(/C=C/C2C3(CO3)C(N3CCOCC3)CC3[C@]2(C)CC[C@@H](O)[C@@]3(C)CO)C(=O)O1)c1cnc(N)nc1
InChIInChI=1S/C32H42N4O8/c1-4-42-28(40)26(20-15-34-29(33)35-16-20)21-13-19(27(39)44-21)5-6-22-30(2)8-7-25(38)31(3,17-37)23(30)14-24(32(22)18-43-32)36-9-11-41-12-10-36/h5-6,13,15-16,22-25,37-38H,4,7-12,14,17-18H2,1-3H3,(H2,33,34,35)/b6-5+,26-21-/t22?,23?,24?,25-,30-,31+,32?/m1/s1
InChIKeyDURUMXZQGYUIGG-OUDLEGNQSA-N
MW610.71 g/mol
LogP1.64
Rot. Bonds7

About ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate

ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate (PubChem CID 118122471) has the molecular formula C32H42N4O8 and a molecular weight of 610.71 g/mol. Its IUPAC name is ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
PubChem CID118122471
Molecular FormulaC32H42N4O8
Molecular Weight610.71 g/mol
Exact Mass610.30
IUPAC Nameethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
SMILESCCOC(=O)/C(=C1/C=C(/C=C/C2C3(CO3)C(N3CCOCC3)CC3[C@]2(C)CC[C@@H](O)[C@@]3(C)CO)C(=O)O1)c1cnc(N)nc1
InChIInChI=1S/C32H42N4O8/c1-4-42-28(40)26(20-15-34-29(33)35-16-20)21-13-19(27(39)44-21)5-6-22-30(2)8-7-25(38)31(3,17-37)23(30)14-24(32(22)18-43-32)36-9-11-41-12-10-36/h5-6,13,15-16,22-25,37-38H,4,7-12,14,17-18H2,1-3H3,(H2,33,34,35)/b6-5+,26-21-/t22?,23?,24?,25-,30-,31+,32?/m1/s1
InChIKeyDURUMXZQGYUIGG-OUDLEGNQSA-N
XLogP1.64
TPSA169.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The IUPAC name of ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate (CID 118122471) is ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The canonical SMILES for ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate is CCOC(=O)/C(=C1/C=C(/C=C/C2C3(CO3)C(N3CCOCC3)CC3[C@]2(C)CC[C@@H](O)[C@@]3(C)CO)C(=O)O1)c1cnc(N)nc1.
What is the InChIKey of ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The InChIKey is DURUMXZQGYUIGG-OUDLEGNQSA-N. The full InChI is InChI=1S/C32H42N4O8/c1-4-42-28(40)26(20-15-34-29(33)35-16-20)21-13-19(27(39)44-21)5-6-22-30(2)8-7-25(38)31(3,17-37)23(30)14-24(32(22)18-43-32)36-9-11-41-12-10-36/h5-6,13,15-16,22-25,37-38H,4,7-12,14,17-18H2,1-3H3,(H2,33,34,35)/b6-5+,26-21-/t22?,23?,24?,25-,30-,31+,32?/m1/s1.
What are the key properties of ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate has a molecular weight of 610.71 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate is sourced from PubChem (CID 118122471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).