ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate

C26H40O5Si — CID 15054806

About ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate

ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate (PubChem CID 15054806) has the molecular formula C26H40O5Si and a molecular weight of 460.69 g/mol. Its IUPAC name is ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate.

Molecular Properties

• Compound Name: ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate
• PubChem CID: 15054806
• Molecular Formula: C26H40O5Si
• Molecular Weight: 460.69 g/mol
• Exact Mass: 460.26
• IUPAC Name: ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate
• SMILES: CCOC(=O)C12C(=O)OC3=C(CCCC3)C1CC(O[Si](C)(C)C(C)(C)C)=C1CCCCC12
• InChI: InChI=1S/C26H40O5Si/c1-7-29-23(27)26-19-14-10-8-12-17(19)22(31-32(5,6)25(2,3)4)16-20(26)18-13-9-11-15-21(18)30-24(26)28/h19-20H,7-16H2,1-6H3
• InChIKey: POHGAEARUDPBFP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.69
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate?

The IUPAC name of ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate (CID 15054806) is ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate.

What is the SMILES notation for ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate?

The canonical SMILES for ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate is CCOC(=O)C12C(=O)OC3=C(CCCC3)C1CC(O[Si](C)(C)C(C)(C)C)=C1CCCCC12.

What is the InChIKey of ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate?

The InChIKey is POHGAEARUDPBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O5Si/c1-7-29-23(27)26-19-14-10-8-12-17(19)22(31-32(5,6)25(2,3)4)16-20(26)18-13-9-11-15-21(18)30-24(26)28/h19-20H,7-16H2,1-6H3.

What are the key properties of ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate?

ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate has a molecular weight of 460.69 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate is sourced from PubChem (CID 15054806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).