(4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol

C28H54O4Si — CID 16726295

About (4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol

(4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol (PubChem CID 16726295) has the molecular formula C28H54O4Si and a molecular weight of 482.82 g/mol. Its IUPAC name is (4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol.

Molecular Properties

• Compound Name: (4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol
• PubChem CID: 16726295
• Molecular Formula: C28H54O4Si
• Molecular Weight: 482.82 g/mol
• Exact Mass: 482.38
• IUPAC Name: (4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol
• SMILES: C=CC[C@H](O)C[C@@H](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)OC
• InChI: InChI=1S/C28H54O4Si/c1-11-13-23(29)18-26(30-8)20-27-22(4)16-17-24(31-27)19-25(15-12-14-21(2)3)32-33(9,10)28(5,6)7/h11-12,15,21-27,29H,1,13-14,16-20H2,2-10H3/b15-12+/t22-,23-,24-,25-,26-,27+/m0/s1
• InChIKey: CMANEDHKDWSZON-CEOCXXOTSA-N
• XLogP: 7.29
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.82
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol?

The IUPAC name of (4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol (CID 16726295) is (4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol.

What is the SMILES notation for (4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol?

The canonical SMILES for (4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol is C=CC[C@H](O)C[C@@H](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)OC.

What is the InChIKey of (4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol?

The InChIKey is CMANEDHKDWSZON-CEOCXXOTSA-N. The full InChI is InChI=1S/C28H54O4Si/c1-11-13-23(29)18-26(30-8)20-27-22(4)16-17-24(31-27)19-25(15-12-14-21(2)3)32-33(9,10)28(5,6)7/h11-12,15,21-27,29H,1,13-14,16-20H2,2-10H3/b15-12+/t22-,23-,24-,25-,26-,27+/m0/s1.

What are the key properties of (4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol?

(4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol has a molecular weight of 482.82 g/mol, XLogP of 7.29, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol is sourced from PubChem (CID 16726295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).