ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate

C21H34O5 — CID 164671696

About ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate

ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate (PubChem CID 164671696) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate
• PubChem CID: 164671696
• Molecular Formula: C21H34O5
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.24
• IUPAC Name: ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate
• SMILES: CCOC(=O)C[C@H]1[C@@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]2CC[C@]1(C)C=O
• InChI: InChI=1S/C21H34O5/c1-7-25-18(24)12-16-20(5,13-22)10-8-15-19(3,4)17(26-14(2)23)9-11-21(15,16)6/h13,15-17H,7-12H2,1-6H3/t15-,16+,17-,20+,21-/m0/s1
• InChIKey: CHINRCFDWYLGIF-DNJKFYBTSA-N
• XLogP: 3.93
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.50
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate?

The IUPAC name of ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate (CID 164671696) is ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate?

The canonical SMILES for ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate is CCOC(=O)C[C@H]1[C@@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]2CC[C@]1(C)C=O.

What is the InChIKey of ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate?

The InChIKey is CHINRCFDWYLGIF-DNJKFYBTSA-N. The full InChI is InChI=1S/C21H34O5/c1-7-25-18(24)12-16-20(5,13-22)10-8-15-19(3,4)17(26-14(2)23)9-11-21(15,16)6/h13,15-17H,7-12H2,1-6H3/t15-,16+,17-,20+,21-/m0/s1.

What are the key properties of ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate?

ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate has a molecular weight of 366.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate is sourced from PubChem (CID 164671696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).