(2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one

C23H44O5Si — CID 10862889

IUPAC(2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one
SMILESCCOCCOCCC[C@H]1O[C@H]2CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCC1=O
InChIInChI=1S/C23H44O5Si/c1-7-25-16-17-26-15-9-12-22-19(24)14-13-18-20(27-22)10-8-11-21(18)28-29(5,6)23(2,3)4/h18,20-22H,7-17H2,1-6H3/t18-,20+,21-,22-/m1/s1
InChIKeyGOOXZCWRANOACO-FVTFTPSCSA-N
MW428.69 g/mol
LogP5.13
Rot. Bonds10

About (2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one

(2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one (PubChem CID 10862889) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is (2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one.

Molecular Properties

Compound Name(2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one
PubChem CID10862889
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Name(2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one
SMILESCCOCCOCCC[C@H]1O[C@H]2CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCC1=O
InChIInChI=1S/C23H44O5Si/c1-7-25-16-17-26-15-9-12-22-19(24)14-13-18-20(27-22)10-8-11-21(18)28-29(5,6)23(2,3)4/h18,20-22H,7-17H2,1-6H3/t18-,20+,21-,22-/m1/s1
InChIKeyGOOXZCWRANOACO-FVTFTPSCSA-N
XLogP5.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one?
The IUPAC name of (2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one (CID 10862889) is (2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one.
What is the SMILES notation for (2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one?
The canonical SMILES for (2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one is CCOCCOCCC[C@H]1O[C@H]2CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCC1=O.
What is the InChIKey of (2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one?
The InChIKey is GOOXZCWRANOACO-FVTFTPSCSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-7-25-16-17-26-15-9-12-22-19(24)14-13-18-20(27-22)10-8-11-21(18)28-29(5,6)23(2,3)4/h18,20-22H,7-17H2,1-6H3/t18-,20+,21-,22-/m1/s1.
What are the key properties of (2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one?
(2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one has a molecular weight of 428.69 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5aR,6R,9aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-ethoxyethoxy)propyl]-4,5,5a,6,7,8,9,9a-octahydrobenzo[b]oxepin-3-one is sourced from PubChem (CID 10862889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).