(3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one

C21H38O4Si — CID 10883474

About (3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one

(3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one (PubChem CID 10883474) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is (3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one.

Molecular Properties

• Compound Name: (3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one
• PubChem CID: 10883474
• Molecular Formula: C21H38O4Si
• Molecular Weight: 382.62 g/mol
• Exact Mass: 382.25
• IUPAC Name: (3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one
• SMILES: CO[C@@H](C[C@@H]1CC[C@@H](C)C(=O)O1)/C(C)=C/C=C/CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H38O4Si/c1-16(11-9-10-14-24-26(7,8)21(3,4)5)19(23-6)15-18-13-12-17(2)20(22)25-18/h9-11,17-19H,12-15H2,1-8H3/b10-9+,16-11+/t17-,18+,19+/m1/s1
• InChIKey: LSLIGYVWEZMWAO-KXIKVLFYSA-N
• XLogP: 5.26
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one?

The IUPAC name of (3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one (CID 10883474) is (3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one.

What is the SMILES notation for (3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one?

The canonical SMILES for (3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one is CO[C@@H](C[C@@H]1CC[C@@H](C)C(=O)O1)/C(C)=C/C=C/CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one?

The InChIKey is LSLIGYVWEZMWAO-KXIKVLFYSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-16(11-9-10-14-24-26(7,8)21(3,4)5)19(23-6)15-18-13-12-17(2)20(22)25-18/h9-11,17-19H,12-15H2,1-8H3/b10-9+,16-11+/t17-,18+,19+/m1/s1.

What are the key properties of (3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one?

(3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one has a molecular weight of 382.62 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-6-[(2S,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-one is sourced from PubChem (CID 10883474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).