(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol

C22H44O3Si — CID 91498131

About (1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol

(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol (PubChem CID 91498131) has the molecular formula C22H44O3Si and a molecular weight of 384.68 g/mol. Its IUPAC name is (1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol
• PubChem CID: 91498131
• Molecular Formula: C22H44O3Si
• Molecular Weight: 384.68 g/mol
• Exact Mass: 384.31
• IUPAC Name: (1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol
• SMILES: CO[C@H]1[C@H](C(C)=CCCC(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]1O
• InChI: InChI=1S/C22H44O3Si/c1-16(2)11-10-12-17(3)20-18(13-14-19(23)21(20)24-7)15-25-26(8,9)22(4,5)6/h12,16,18-21,23H,10-11,13-15H2,1-9H3/t18-,19-,20-,21-/m1/s1
• InChIKey: UHDBYTAROGHSLT-XRXFAXGQSA-N
• XLogP: 5.79
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.68
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol?

The IUPAC name of (1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol (CID 91498131) is (1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol.

What is the SMILES notation for (1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol?

The canonical SMILES for (1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol is CO[C@H]1[C@H](C(C)=CCCC(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]1O.

What is the InChIKey of (1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol?

The InChIKey is UHDBYTAROGHSLT-XRXFAXGQSA-N. The full InChI is InChI=1S/C22H44O3Si/c1-16(2)11-10-12-17(3)20-18(13-14-19(23)21(20)24-7)15-25-26(8,9)22(4,5)6/h12,16,18-21,23H,10-11,13-15H2,1-9H3/t18-,19-,20-,21-/m1/s1.

What are the key properties of (1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol?

(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol has a molecular weight of 384.68 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 91498131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).