(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-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one

C34H46N4O7 — CID 118122411

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-[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-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one (PubChem CID 118122411) has the molecular formula C34H46N4O7 and a molecular weight of 622.76 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-[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-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one
• PubChem CID: 118122411
• Molecular Formula: C34H46N4O7
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.34
• 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-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one
• SMILES: C[C@]12CC[C@@H](O)[C@@](C)(CO)C1CC(N1CCOCC1)C1(CO1)C2/C=C/C1=C/C(=C\c2cnc(N3CCCC3CO)nc2)OC1=O
• InChI: InChI=1S/C34H46N4O7/c1-32-8-7-29(41)33(2,20-40)27(32)16-28(37-10-12-43-13-11-37)34(21-44-34)26(32)6-5-23-15-25(45-30(23)42)14-22-17-35-31(36-18-22)38-9-3-4-24(38)19-39/h5-6,14-15,17-18,24,26-29,39-41H,3-4,7-13,16,19-21H2,1-2H3/b6-5+,25-14+/t24?,26?,27?,28?,29-,32-,33+,34?/m1/s1
• InChIKey: XOOXLGVFNLCBTD-QGVIEDGASA-N
• XLogP: 2.08
• TPSA: 141.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	2.08
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-[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-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one (CID 118122411) 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-[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-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-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-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one is C[C@]12CC[C@@H](O)[C@@](C)(CO)C1CC(N1CCOCC1)C1(CO1)C2/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-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one?

The InChIKey is XOOXLGVFNLCBTD-QGVIEDGASA-N. The full InChI is InChI=1S/C34H46N4O7/c1-32-8-7-29(41)33(2,20-40)27(32)16-28(37-10-12-43-13-11-37)34(21-44-34)26(32)6-5-23-15-25(45-30(23)42)14-22-17-35-31(36-18-22)38-9-3-4-24(38)19-39/h5-6,14-15,17-18,24,26-29,39-41H,3-4,7-13,16,19-21H2,1-2H3/b6-5+,25-14+/t24?,26?,27?,28?,29-,32-,33+,34?/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-[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-3-morpholin-4-ylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one has a molecular weight of 622.76 g/mol, XLogP of 2.08, 7 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-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]methylidene]furan-2-one is sourced from PubChem (CID 118122411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).