(4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol

C23H44O2Si — CID 24860032

IUPAC(4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol
SMILESC=CC[C@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C1CCCCC1
InChIInChI=1S/C23H44O2Si/c1-9-13-21(24)19(3)22(25-26(7,8)23(4,5)6)18(2)16-17-20-14-11-10-12-15-20/h9,16-22,24H,1,10-15H2,2-8H3/b17-16+/t18-,19-,21-,22+/m0/s1
InChIKeyQEZLWVNQYNCXNF-NSNGWNOYSA-N
MW380.69 g/mol
LogP6.72
Rot. Bonds9

About (4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol

(4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol (PubChem CID 24860032) has the molecular formula C23H44O2Si and a molecular weight of 380.69 g/mol. Its IUPAC name is (4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol.

Molecular Properties

Compound Name(4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol
PubChem CID24860032
Molecular FormulaC23H44O2Si
Molecular Weight380.69 g/mol
Exact Mass380.31
IUPAC Name(4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol
SMILESC=CC[C@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C1CCCCC1
InChIInChI=1S/C23H44O2Si/c1-9-13-21(24)19(3)22(25-26(7,8)23(4,5)6)18(2)16-17-20-14-11-10-12-15-20/h9,16-22,24H,1,10-15H2,2-8H3/b17-16+/t18-,19-,21-,22+/m0/s1
InChIKeyQEZLWVNQYNCXNF-NSNGWNOYSA-N
XLogP6.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.69
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol?
The IUPAC name of (4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol (CID 24860032) is (4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol.
What is the SMILES notation for (4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol?
The canonical SMILES for (4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol is C=CC[C@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C1CCCCC1.
What is the InChIKey of (4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol?
The InChIKey is QEZLWVNQYNCXNF-NSNGWNOYSA-N. The full InChI is InChI=1S/C23H44O2Si/c1-9-13-21(24)19(3)22(25-26(7,8)23(4,5)6)18(2)16-17-20-14-11-10-12-15-20/h9,16-22,24H,1,10-15H2,2-8H3/b17-16+/t18-,19-,21-,22+/m0/s1.
What are the key properties of (4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol?
(4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol has a molecular weight of 380.69 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-5,7-dimethylnona-1,8-dien-4-ol is sourced from PubChem (CID 24860032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).