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

C27H40N2O7 — CID 118122355

IUPAC4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one
SMILESCC(NC1CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C(/C=C/C2=CCOC2=O)C12CO2)C(=O)N1CCOCC1
InChIInChI=1S/C27H40N2O7/c1-17(23(32)29-9-12-34-13-10-29)28-21-14-20-25(2,8-6-22(31)26(20,3)15-30)19(27(21)16-36-27)5-4-18-7-11-35-24(18)33/h4-5,7,17,19-22,28,30-31H,6,8-16H2,1-3H3/b5-4+/t17?,19?,20?,21?,22-,25-,26+,27?/m1/s1
InChIKeyGKGHJKXDJUFOMM-PQVIQZLKSA-N
MW504.62 g/mol
LogP0.80
Rot. Bonds6

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

4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one (PubChem CID 118122355) has the molecular formula C27H40N2O7 and a molecular weight of 504.62 g/mol. Its IUPAC name is 4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one
PubChem CID118122355
Molecular FormulaC27H40N2O7
Molecular Weight504.62 g/mol
Exact Mass504.28
IUPAC Name4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one
SMILESCC(NC1CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C(/C=C/C2=CCOC2=O)C12CO2)C(=O)N1CCOCC1
InChIInChI=1S/C27H40N2O7/c1-17(23(32)29-9-12-34-13-10-29)28-21-14-20-25(2,8-6-22(31)26(20,3)15-30)19(27(21)16-36-27)5-4-18-7-11-35-24(18)33/h4-5,7,17,19-22,28,30-31H,6,8-16H2,1-3H3/b5-4+/t17?,19?,20?,21?,22-,25-,26+,27?/m1/s1
InChIKeyGKGHJKXDJUFOMM-PQVIQZLKSA-N
XLogP0.80
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one?
The IUPAC name of 4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one (CID 118122355) is 4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one.
What is the SMILES notation for 4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one?
The canonical SMILES for 4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one is CC(NC1CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C(/C=C/C2=CCOC2=O)C12CO2)C(=O)N1CCOCC1.
What is the InChIKey of 4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one?
The InChIKey is GKGHJKXDJUFOMM-PQVIQZLKSA-N. The full InChI is InChI=1S/C27H40N2O7/c1-17(23(32)29-9-12-34-13-10-29)28-21-14-20-25(2,8-6-22(31)26(20,3)15-30)19(27(21)16-36-27)5-4-18-7-11-35-24(18)33/h4-5,7,17,19-22,28,30-31H,6,8-16H2,1-3H3/b5-4+/t17?,19?,20?,21?,22-,25-,26+,27?/m1/s1.
What are the key properties of 4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one?
4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one has a molecular weight of 504.62 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one is sourced from PubChem (CID 118122355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).