ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C25H40O3 — CID 158796320

About ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 158796320) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• PubChem CID: 158796320
• Molecular Formula: C25H40O3
• Molecular Weight: 388.59 g/mol
• Exact Mass: 388.30
• IUPAC Name: ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES: C=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)OCC)C2CC[C@]1(OC(C)C)C3
• InChI: InChI=1S/C25H40O3/c1-7-27-21(26)23(6)12-8-11-22(5)19(23)9-13-24-15-18(4)25(16-24,28-17(2)3)14-10-20(22)24/h17,19-20H,4,7-16H2,1-3,5-6H3/t19?,20?,22-,23-,24-,25+/m1/s1
• InChIKey: IVCARMOVBYVTED-INZOZRFASA-N
• XLogP: 6.07
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The IUPAC name of ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 158796320) is ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

What is the SMILES notation for ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The canonical SMILES for ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)OCC)C2CC[C@]1(OC(C)C)C3.

What is the InChIKey of ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The InChIKey is IVCARMOVBYVTED-INZOZRFASA-N. The full InChI is InChI=1S/C25H40O3/c1-7-27-21(26)23(6)12-8-11-22(5)19(23)9-13-24-15-18(4)25(16-24,28-17(2)3)14-10-20(22)24/h17,19-20H,4,7-16H2,1-3,5-6H3/t19?,20?,22-,23-,24-,25+/m1/s1.

What are the key properties of ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 388.59 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 158796320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).