(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one

C29H37N3O6 — CID 118122434

IUPAC(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
SMILESC[C@]12CC[C@@H](O)[C@@](C)(CO)C1CCC1(CO1)C2/C=C/C1=C/C(=C\c2cnc(N3CCOCC3)nc2)OC1=O
InChIInChI=1S/C29H37N3O6/c1-27-7-6-24(34)28(2,17-33)22(27)5-8-29(18-37-29)23(27)4-3-20-14-21(38-25(20)35)13-19-15-30-26(31-16-19)32-9-11-36-12-10-32/h3-4,13-16,22-24,33-34H,5-12,17-18H2,1-2H3/b4-3+,21-13+/t22?,23?,24-,27+,28+,29?/m1/s1
InChIKeyDXLLTBGSKGZQCL-IWWPGSAWSA-N
MW523.63 g/mol
LogP2.65
Rot. Bonds5

About (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 118122434) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
PubChem CID118122434
Molecular FormulaC29H37N3O6
Molecular Weight523.63 g/mol
Exact Mass523.27
IUPAC Name(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
SMILESC[C@]12CC[C@@H](O)[C@@](C)(CO)C1CCC1(CO1)C2/C=C/C1=C/C(=C\c2cnc(N3CCOCC3)nc2)OC1=O
InChIInChI=1S/C29H37N3O6/c1-27-7-6-24(34)28(2,17-33)22(27)5-8-29(18-37-29)23(27)4-3-20-14-21(38-25(20)35)13-19-15-30-26(31-16-19)32-9-11-36-12-10-32/h3-4,13-16,22-24,33-34H,5-12,17-18H2,1-2H3/b4-3+,21-13+/t22?,23?,24-,27+,28+,29?/m1/s1
InChIKeyDXLLTBGSKGZQCL-IWWPGSAWSA-N
XLogP2.65
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
The IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one (CID 118122434) is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one.
What is the SMILES notation for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
The canonical SMILES for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one is C[C@]12CC[C@@H](O)[C@@](C)(CO)C1CCC1(CO1)C2/C=C/C1=C/C(=C\c2cnc(N3CCOCC3)nc2)OC1=O.
What is the InChIKey of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
The InChIKey is DXLLTBGSKGZQCL-IWWPGSAWSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-27-7-6-24(34)28(2,17-33)22(27)5-8-29(18-37-29)23(27)4-3-20-14-21(38-25(20)35)13-19-15-30-26(31-16-19)32-9-11-36-12-10-32/h3-4,13-16,22-24,33-34H,5-12,17-18H2,1-2H3/b4-3+,21-13+/t22?,23?,24-,27+,28+,29?/m1/s1.
What are the key properties of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one has a molecular weight of 523.63 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 118122434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).