(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one

C34H46N4O6 — CID 118122468

About (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one (PubChem CID 118122468) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]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-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one
• PubChem CID: 118122468
• Molecular Formula: C34H46N4O6
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.34
• IUPAC Name: (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one
• SMILES: C=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cnc(N3CCCC3CO)nc2)OC1=O
• InChI: InChI=1S/C34H46N4O6/c1-22-27(33(2)9-8-30(41)34(3,21-40)29(33)17-28(22)37-11-13-43-14-12-37)7-6-24-16-26(44-31(24)42)15-23-18-35-32(36-19-23)38-10-4-5-25(38)20-39/h6-7,15-16,18-19,25,27-30,39-41H,1,4-5,8-14,17,20-21H2,2-3H3/b7-6+,26-15+/t25?,27?,28?,29?,30-,33-,34+/m1/s1
• InChIKey: WJUOMIBTSFPBAK-BEBZLWPESA-N
• XLogP: 2.87
• TPSA: 128.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]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-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one (CID 118122468) is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]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-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]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-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one is C=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cnc(N3CCCC3CO)nc2)OC1=O.

What is the InChIKey of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one?

The InChIKey is WJUOMIBTSFPBAK-BEBZLWPESA-N. The full InChI is InChI=1S/C34H46N4O6/c1-22-27(33(2)9-8-30(41)34(3,21-40)29(33)17-28(22)37-11-13-43-14-12-37)7-6-24-16-26(44-31(24)42)15-23-18-35-32(36-19-23)38-10-4-5-25(38)20-39/h6-7,15-16,18-19,25,27-30,39-41H,1,4-5,8-14,17,20-21H2,2-3H3/b7-6+,26-15+/t25?,27?,28?,29?,30-,33-,34+/m1/s1.

What are the key properties of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one?

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one has a molecular weight of 606.76 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one is sourced from PubChem (CID 118122468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).