(E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid

C28H40O8 — CID 25054090

About (E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid

(E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid (PubChem CID 25054090) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is (E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid
• PubChem CID: 25054090
• Molecular Formula: C28H40O8
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.27
• IUPAC Name: (E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid
• SMILES: C=C1CCC2[C@](C)(COC(=O)CC)[C@H](OC(=O)CC)CC[C@@]2(C)[C@@H]1/C=C/C(=C\COC(C)=O)C(=O)O
• InChI: InChI=1S/C28H40O8/c1-7-24(30)35-17-28(6)22-12-9-18(3)21(11-10-20(26(32)33)14-16-34-19(4)29)27(22,5)15-13-23(28)36-25(31)8-2/h10-11,14,21-23H,3,7-9,12-13,15-17H2,1-2,4-6H3,(H,32,33)/b11-10+,20-14+/t21-,22?,23-,27+,28+/m1/s1
• InChIKey: PBZAJHYQRRUHHI-DNXQGJEGSA-N
• XLogP: 4.78
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid?

The IUPAC name of (E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid (CID 25054090) is (E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid.

What is the SMILES notation for (E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid?

The canonical SMILES for (E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid is C=C1CCC2[C@](C)(COC(=O)CC)[C@H](OC(=O)CC)CC[C@@]2(C)[C@@H]1/C=C/C(=C\COC(C)=O)C(=O)O.

What is the InChIKey of (E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid?

The InChIKey is PBZAJHYQRRUHHI-DNXQGJEGSA-N. The full InChI is InChI=1S/C28H40O8/c1-7-24(30)35-17-28(6)22-12-9-18(3)21(11-10-20(26(32)33)14-16-34-19(4)29)27(22,5)15-13-23(28)36-25(31)8-2/h10-11,14,21-23H,3,7-9,12-13,15-17H2,1-2,4-6H3,(H,32,33)/b11-10+,20-14+/t21-,22?,23-,27+,28+/m1/s1.

What are the key properties of (E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid?

(E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid has a molecular weight of 504.62 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(E)-2-[(1R,5R,6R,8aR)-5,8a-dimethyl-2-methylidene-6-propanoyloxy-5-(propanoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-acetyloxybut-2-enoic acid is sourced from PubChem (CID 25054090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).