(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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

C28H34N4O5 — CID 118122347

IUPAC(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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
SMILESCn1cc(/C=C2\C=C(/C=C/C3C4(CCC5[C@]3(C)CC[C@@H](O)[C@@]5(C)CO)CO4)C(=O)O2)c2cnc(N)nc21
InChIInChI=1S/C28H34N4O5/c1-26-8-7-22(34)27(2,14-33)20(26)6-9-28(15-36-28)21(26)5-4-16-10-18(37-24(16)35)11-17-13-32(3)23-19(17)12-30-25(29)31-23/h4-5,10-13,20-22,33-34H,6-9,14-15H2,1-3H3,(H2,29,30,31)/b5-4+,18-11+/t20?,21?,22-,26+,27+,28?/m1/s1
InChIKeyIZYRJXPOUGXUES-PUVMPWBWSA-N
MW506.60 g/mol
LogP2.89
Rot. Bonds4

About (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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-dimethylspiro[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 118122347) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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-dimethylspiro[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 CID118122347
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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
SMILESCn1cc(/C=C2\C=C(/C=C/C3C4(CCC5[C@]3(C)CC[C@@H](O)[C@@]5(C)CO)CO4)C(=O)O2)c2cnc(N)nc21
InChIInChI=1S/C28H34N4O5/c1-26-8-7-22(34)27(2,14-33)20(26)6-9-28(15-36-28)21(26)5-4-16-10-18(37-24(16)35)11-17-13-32(3)23-19(17)12-30-25(29)31-23/h4-5,10-13,20-22,33-34H,6-9,14-15H2,1-3H3,(H2,29,30,31)/b5-4+,18-11+/t20?,21?,22-,26+,27+,28?/m1/s1
InChIKeyIZYRJXPOUGXUES-PUVMPWBWSA-N
XLogP2.89
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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-dimethylspiro[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 118122347) is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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-dimethylspiro[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-dimethylspiro[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(CCC5[C@]3(C)CC[C@@H](O)[C@@]5(C)CO)CO4)C(=O)O2)c2cnc(N)nc21.
What is the InChIKey of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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 IZYRJXPOUGXUES-PUVMPWBWSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-26-8-7-22(34)27(2,14-33)20(26)6-9-28(15-36-28)21(26)5-4-16-10-18(37-24(16)35)11-17-13-32(3)23-19(17)12-30-25(29)31-23/h4-5,10-13,20-22,33-34H,6-9,14-15H2,1-3H3,(H2,29,30,31)/b5-4+,18-11+/t20?,21?,22-,26+,27+,28?/m1/s1.
What are the key properties of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[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-dimethylspiro[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 506.60 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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-dimethylspiro[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 118122347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).