tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate

C29H46O6 — CID 11092178

About tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate

tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate (PubChem CID 11092178) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
• PubChem CID: 11092178
• Molecular Formula: C29H46O6
• Molecular Weight: 490.68 g/mol
• Exact Mass: 490.33
• IUPAC Name: tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
• SMILES: CCCCCC(=O)/C=C/[C@@H]1[C@H]2C/C(=C/COCC(=O)OC(C)(C)C)C[C@H]2C[C@H]1OC1CCCCO1
• InChI: InChI=1S/C29H46O6/c1-5-6-7-10-23(30)12-13-24-25-18-21(14-16-32-20-27(31)35-29(2,3)4)17-22(25)19-26(24)34-28-11-8-9-15-33-28/h12-14,22,24-26,28H,5-11,15-20H2,1-4H3/b13-12+,21-14+/t22-,24+,25-,26+,28?/m0/s1
• InChIKey: MQEJFKJWLAHXPD-KQOAZBGCSA-N
• XLogP: 5.93
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.68
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate (CID 11092178) is tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate.

What is the SMILES notation for tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate?

The canonical SMILES for tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate is CCCCCC(=O)/C=C/[C@@H]1[C@H]2C/C(=C/COCC(=O)OC(C)(C)C)C[C@H]2C[C@H]1OC1CCCCO1.

What is the InChIKey of tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate?

The InChIKey is MQEJFKJWLAHXPD-KQOAZBGCSA-N. The full InChI is InChI=1S/C29H46O6/c1-5-6-7-10-23(30)12-13-24-25-18-21(14-16-32-20-27(31)35-29(2,3)4)17-22(25)19-26(24)34-28-11-8-9-15-33-28/h12-14,22,24-26,28H,5-11,15-20H2,1-4H3/b13-12+,21-14+/t22-,24+,25-,26+,28?/m0/s1.

What are the key properties of tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate?

tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate has a molecular weight of 490.68 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate is sourced from PubChem (CID 11092178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).