(3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol

C24H44O3Si — CID 134949905

IUPAC(3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol
SMILESC=C/C=C(\C)[C@@H](CC[C@H](C)/C=C/[C@H]1CC[C@H](C)C(O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O3Si/c1-10-11-19(3)22(27-28(8,9)24(5,6)7)17-13-18(2)12-15-21-16-14-20(4)23(25)26-21/h10-12,15,18,20-23,25H,1,13-14,16-17H2,2-9H3/b15-12+,19-11+/t18-,20+,21+,22-,23?/m1/s1
InChIKeyHTAWOQNZJDVFQM-WDWJIODASA-N
MW408.70 g/mol
LogP6.62
Rot. Bonds9

About (3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol

(3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol (PubChem CID 134949905) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is (3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol.

Molecular Properties

Compound Name(3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol
PubChem CID134949905
Molecular FormulaC24H44O3Si
Molecular Weight408.70 g/mol
Exact Mass408.31
IUPAC Name(3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol
SMILESC=C/C=C(\C)[C@@H](CC[C@H](C)/C=C/[C@H]1CC[C@H](C)C(O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O3Si/c1-10-11-19(3)22(27-28(8,9)24(5,6)7)17-13-18(2)12-15-21-16-14-20(4)23(25)26-21/h10-12,15,18,20-23,25H,1,13-14,16-17H2,2-9H3/b15-12+,19-11+/t18-,20+,21+,22-,23?/m1/s1
InChIKeyHTAWOQNZJDVFQM-WDWJIODASA-N
XLogP6.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol?
The IUPAC name of (3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol (CID 134949905) is (3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol.
What is the SMILES notation for (3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol?
The canonical SMILES for (3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol is C=C/C=C(\C)[C@@H](CC[C@H](C)/C=C/[C@H]1CC[C@H](C)C(O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol?
The InChIKey is HTAWOQNZJDVFQM-WDWJIODASA-N. The full InChI is InChI=1S/C24H44O3Si/c1-10-11-19(3)22(27-28(8,9)24(5,6)7)17-13-18(2)12-15-21-16-14-20(4)23(25)26-21/h10-12,15,18,20-23,25H,1,13-14,16-17H2,2-9H3/b15-12+,19-11+/t18-,20+,21+,22-,23?/m1/s1.
What are the key properties of (3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol?
(3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol has a molecular weight of 408.70 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol is sourced from PubChem (CID 134949905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).