3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one

C33H44N4O7 — CID 123998371

IUPAC3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
SMILESC[C@]12CC[C@@H](O)[C@@](C)(CO)C1CC(N1CCOCC1)C1(CO1)C2C=CC1=CC(=Cc2cnc(N3CCOCC3)nc2)OC1=O
InChIInChI=1S/C33H44N4O7/c1-31-6-5-28(39)32(2,20-38)26(31)17-27(36-7-11-41-12-8-36)33(21-43-33)25(31)4-3-23-16-24(44-29(23)40)15-22-18-34-30(35-19-22)37-9-13-42-14-10-37/h3-4,15-16,18-19,25-28,38-39H,5-14,17,20-21H2,1-2H3/t25?,26?,27?,28-,31-,32+,33?/m1/s1
InChIKeyTYPANAGPPQIUEZ-NQMUIRSLSA-N
MW608.74 g/mol
LogP1.96
Rot. Bonds6

About 3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one

3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 123998371) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is 3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one.

Molecular Properties

Compound Name3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
PubChem CID123998371
Molecular FormulaC33H44N4O7
Molecular Weight608.74 g/mol
Exact Mass608.32
IUPAC Name3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one
SMILESC[C@]12CC[C@@H](O)[C@@](C)(CO)C1CC(N1CCOCC1)C1(CO1)C2C=CC1=CC(=Cc2cnc(N3CCOCC3)nc2)OC1=O
InChIInChI=1S/C33H44N4O7/c1-31-6-5-28(39)32(2,20-38)26(31)17-27(36-7-11-41-12-8-36)33(21-43-33)25(31)4-3-23-16-24(44-29(23)40)15-22-18-34-30(35-19-22)37-9-13-42-14-10-37/h3-4,15-16,18-19,25-28,38-39H,5-14,17,20-21H2,1-2H3/t25?,26?,27?,28-,31-,32+,33?/m1/s1
InChIKeyTYPANAGPPQIUEZ-NQMUIRSLSA-N
XLogP1.96
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
The IUPAC name of 3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one (CID 123998371) is 3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one.
What is the SMILES notation for 3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
The canonical SMILES for 3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one is C[C@]12CC[C@@H](O)[C@@](C)(CO)C1CC(N1CCOCC1)C1(CO1)C2C=CC1=CC(=Cc2cnc(N3CCOCC3)nc2)OC1=O.
What is the InChIKey of 3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
The InChIKey is TYPANAGPPQIUEZ-NQMUIRSLSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-31-6-5-28(39)32(2,20-38)26(31)17-27(36-7-11-41-12-8-36)33(21-43-33)25(31)4-3-23-16-24(44-29(23)40)15-22-18-34-30(35-19-22)37-9-13-42-14-10-37/h3-4,15-16,18-19,25-28,38-39H,5-14,17,20-21H2,1-2H3/t25?,26?,27?,28-,31-,32+,33?/m1/s1.
What are the key properties of 3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one?
3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one has a molecular weight of 608.74 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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-morpholin-4-ylpyrimidin-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 123998371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).