(4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol

C22H37F7O2Si — CID 12000624

IUPAC(4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol
SMILESC=CC[C@H](O)[C@H](C)[C@@H](O[Si](CCC(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)/C(C)=C/C
InChIInChI=1S/C22H37F7O2Si/c1-9-11-18(30)17(8)19(16(7)10-2)31-32(14(3)4,15(5)6)13-12-20(23,24)21(25,26)22(27,28)29/h9-10,14-15,17-19,30H,1,11-13H2,2-8H3/b16-10+/t17-,18-,19-/m0/s1
InChIKeyUKQRIESWCONSSQ-NMQPYERQSA-N
MW494.61 g/mol
LogP7.90
Rot. Bonds13

About (4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol

(4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol (PubChem CID 12000624) has the molecular formula C22H37F7O2Si and a molecular weight of 494.61 g/mol. Its IUPAC name is (4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol.

Molecular Properties

Compound Name(4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol
PubChem CID12000624
Molecular FormulaC22H37F7O2Si
Molecular Weight494.61 g/mol
Exact Mass494.25
IUPAC Name(4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol
SMILESC=CC[C@H](O)[C@H](C)[C@@H](O[Si](CCC(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)/C(C)=C/C
InChIInChI=1S/C22H37F7O2Si/c1-9-11-18(30)17(8)19(16(7)10-2)31-32(14(3)4,15(5)6)13-12-20(23,24)21(25,26)22(27,28)29/h9-10,14-15,17-19,30H,1,11-13H2,2-8H3/b16-10+/t17-,18-,19-/m0/s1
InChIKeyUKQRIESWCONSSQ-NMQPYERQSA-N
XLogP7.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 57.90
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol?
The IUPAC name of (4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol (CID 12000624) is (4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol.
What is the SMILES notation for (4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol?
The canonical SMILES for (4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol is C=CC[C@H](O)[C@H](C)[C@@H](O[Si](CCC(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)/C(C)=C/C.
What is the InChIKey of (4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol?
The InChIKey is UKQRIESWCONSSQ-NMQPYERQSA-N. The full InChI is InChI=1S/C22H37F7O2Si/c1-9-11-18(30)17(8)19(16(7)10-2)31-32(14(3)4,15(5)6)13-12-20(23,24)21(25,26)22(27,28)29/h9-10,14-15,17-19,30H,1,11-13H2,2-8H3/b16-10+/t17-,18-,19-/m0/s1.
What are the key properties of (4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol?
(4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol has a molecular weight of 494.61 g/mol, XLogP of 7.90, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,7E)-6-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-5,7-dimethylnona-1,7-dien-4-ol is sourced from PubChem (CID 12000624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).