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

C27H31BrO4 — CID 53259184

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

(5E)-3-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(4-bromophenyl)methylidene]furan-2-one (PubChem CID 53259184) has the molecular formula C27H31BrO4 and a molecular weight of 499.45 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(4-bromophenyl)methylidene]furan-2-one.

Molecular Properties

• Compound Name: (5E)-3-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(4-bromophenyl)methylidene]furan-2-one
• PubChem CID: 53259184
• Molecular Formula: C27H31BrO4
• Molecular Weight: 499.45 g/mol
• Exact Mass: 498.14
• IUPAC Name: (5E)-3-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(4-bromophenyl)methylidene]furan-2-one
• SMILES: C=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C\c2ccc(Br)cc2)OC1=O
• InChI: InChI=1S/C27H31BrO4/c1-17-4-11-23-26(2,13-12-24(30)27(23,3)16-29)22(17)10-7-19-15-21(32-25(19)31)14-18-5-8-20(28)9-6-18/h5-10,14-15,22-24,29-30H,1,4,11-13,16H2,2-3H3/b10-7+,21-14+/t22-,23?,24-,26+,27+/m1/s1
• InChIKey: IGPAEQNHLQBKPV-XVZQVHIWSA-N
• XLogP: 5.57
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(4-bromophenyl)methylidene]furan-2-one?

The IUPAC name of (5E)-3-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(4-bromophenyl)methylidene]furan-2-one (CID 53259184) is (5E)-3-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(4-bromophenyl)methylidene]furan-2-one.

What is the SMILES notation for (5E)-3-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(4-bromophenyl)methylidene]furan-2-one?

The canonical SMILES for (5E)-3-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(4-bromophenyl)methylidene]furan-2-one is C=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C\c2ccc(Br)cc2)OC1=O.

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

The InChIKey is IGPAEQNHLQBKPV-XVZQVHIWSA-N. The full InChI is InChI=1S/C27H31BrO4/c1-17-4-11-23-26(2,13-12-24(30)27(23,3)16-29)22(17)10-7-19-15-21(32-25(19)31)14-18-5-8-20(28)9-6-18/h5-10,14-15,22-24,29-30H,1,4,11-13,16H2,2-3H3/b10-7+,21-14+/t22-,23?,24-,26+,27+/m1/s1.

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

(5E)-3-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(4-bromophenyl)methylidene]furan-2-one has a molecular weight of 499.45 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(4-bromophenyl)methylidene]furan-2-one is sourced from PubChem (CID 53259184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).