tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate

C29H44O3 — CID 54327832

About tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate

tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate (PubChem CID 54327832) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate
• PubChem CID: 54327832
• Molecular Formula: C29H44O3
• Molecular Weight: 440.67 g/mol
• Exact Mass: 440.33
• IUPAC Name: tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate
• SMILES: C=C1CCCC(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)COCC(=O)OC(C)(C)C)CC[C@@H]23)C1=C
• InChI: InChI=1S/C29H44O3/c1-20-10-8-11-23(22(20)3)13-14-24-12-9-17-29(7)25(15-16-26(24)29)21(2)18-31-19-27(30)32-28(4,5)6/h13-14,21,25-26H,1,3,8-12,15-19H2,2,4-7H3/t21-,25-,26+,29-/m1/s1
• InChIKey: SWFAWDWDNYKIIE-RPXVOGMMSA-N
• XLogP: 7.35
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.67
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate?

The IUPAC name of tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate (CID 54327832) is tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate.

What is the SMILES notation for tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate?

The canonical SMILES for tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate is C=C1CCCC(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)COCC(=O)OC(C)(C)C)CC[C@@H]23)C1=C.

What is the InChIKey of tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate?

The InChIKey is SWFAWDWDNYKIIE-RPXVOGMMSA-N. The full InChI is InChI=1S/C29H44O3/c1-20-10-8-11-23(22(20)3)13-14-24-12-9-17-29(7)25(15-16-26(24)29)21(2)18-31-19-27(30)32-28(4,5)6/h13-14,21,25-26H,1,3,8-12,15-19H2,2,4-7H3/t21-,25-,26+,29-/m1/s1.

What are the key properties of tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate?

tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate has a molecular weight of 440.67 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate is sourced from PubChem (CID 54327832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).