(5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one

C32H41N5O6 — CID 118122362

About (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one

(5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 118122362) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one.

Molecular Properties

• Compound Name: (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one
• PubChem CID: 118122362
• Molecular Formula: C32H41N5O6
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.31
• IUPAC Name: (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one
• SMILES: Cn1cc(/C=C2\C=C(/C=C/C3C4(CO4)C(N4CCOCC4)CC4[C@]3(C)CC[C@@H](O)[C@@]4(C)CO)C(=O)O2)c2cnc(N)nc21
• InChI: InChI=1S/C32H41N5O6/c1-30-7-6-26(39)31(2,17-38)24(30)14-25(37-8-10-41-11-9-37)32(18-42-32)23(30)5-4-19-12-21(43-28(19)40)13-20-16-36(3)27-22(20)15-34-29(33)35-27/h4-5,12-13,15-16,23-26,38-39H,6-11,14,17-18H2,1-3H3,(H2,33,34,35)/b5-4+,21-13+/t23?,24?,25?,26-,30-,31+,32?/m1/s1
• InChIKey: QNSWHLBWYYPOPK-DWLDQIKJSA-N
• XLogP: 2.20
• TPSA: 148.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?

The IUPAC name of (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one (CID 118122362) is (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-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-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?

The canonical SMILES for (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one is Cn1cc(/C=C2\C=C(/C=C/C3C4(CO4)C(N4CCOCC4)CC4[C@]3(C)CC[C@@H](O)[C@@]4(C)CO)C(=O)O2)c2cnc(N)nc21.

What is the InChIKey of (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?

The InChIKey is QNSWHLBWYYPOPK-DWLDQIKJSA-N. The full InChI is InChI=1S/C32H41N5O6/c1-30-7-6-26(39)31(2,17-38)24(30)14-25(37-8-10-41-11-9-37)32(18-42-32)23(30)5-4-19-12-21(43-28(19)40)13-20-16-36(3)27-22(20)15-34-29(33)35-27/h4-5,12-13,15-16,23-26,38-39H,6-11,14,17-18H2,1-3H3,(H2,33,34,35)/b5-4+,21-13+/t23?,24?,25?,26-,30-,31+,32?/m1/s1.

What are the key properties of (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?

(5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one has a molecular weight of 591.71 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 11 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-dimethyl-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 118122362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).