(2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol

C25H48O3Si — CID 16726292

About (2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol

(2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol (PubChem CID 16726292) has the molecular formula C25H48O3Si and a molecular weight of 424.74 g/mol. Its IUPAC name is (2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol
• PubChem CID: 16726292
• Molecular Formula: C25H48O3Si
• Molecular Weight: 424.74 g/mol
• Exact Mass: 424.34
• IUPAC Name: (2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol
• SMILES: C=CC[C@H](O)C[C@H]1O[C@H](C[C@H](/C=C/CC(C)C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1C
• InChI: InChI=1S/C25H48O3Si/c1-10-12-21(26)17-24-20(4)15-16-22(27-24)18-23(14-11-13-19(2)3)28-29(8,9)25(5,6)7/h10-11,14,19-24,26H,1,12-13,15-18H2,2-9H3/b14-11+/t20-,21-,22-,23-,24+/m0/s1
• InChIKey: CALVANRRGACBTI-MTAMFMMBSA-N
• XLogP: 6.88
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.74
LogP ≤ 5	6.88
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 (2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol?

The IUPAC name of (2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol (CID 16726292) is (2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol.

What is the SMILES notation for (2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol?

The canonical SMILES for (2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol is C=CC[C@H](O)C[C@H]1O[C@H](C[C@H](/C=C/CC(C)C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1C.

What is the InChIKey of (2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol?

The InChIKey is CALVANRRGACBTI-MTAMFMMBSA-N. The full InChI is InChI=1S/C25H48O3Si/c1-10-12-21(26)17-24-20(4)15-16-22(27-24)18-23(14-11-13-19(2)3)28-29(8,9)25(5,6)7/h10-11,14,19-24,26H,1,12-13,15-18H2,2-9H3/b14-11+/t20-,21-,22-,23-,24+/m0/s1.

What are the key properties of (2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol?

(2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol has a molecular weight of 424.74 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]pent-4-en-2-ol is sourced from PubChem (CID 16726292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).