(2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol

C25H49FO3Si2 — CID 10073560

IUPAC(2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol
SMILESC=C1/C(=C\CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCF)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H49FO3Si2/c1-19-20(15-17-27)18-22(28-30(8,9)24(2,3)4)21(14-12-13-16-26)23(19)29-31(10,11)25(5,6)7/h15,21-23,27H,1,12-14,16-18H2,2-11H3/b20-15-/t21-,22+,23+/m0/s1
InChIKeyWQINFRATUJCNLT-RYZTUPOOSA-N
MW472.83 g/mol
LogP7.40
Rot. Bonds9

About (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol

(2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol (PubChem CID 10073560) has the molecular formula C25H49FO3Si2 and a molecular weight of 472.83 g/mol. Its IUPAC name is (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol.

Molecular Properties

Compound Name(2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol
PubChem CID10073560
Molecular FormulaC25H49FO3Si2
Molecular Weight472.83 g/mol
Exact Mass472.32
IUPAC Name(2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol
SMILESC=C1/C(=C\CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCF)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H49FO3Si2/c1-19-20(15-17-27)18-22(28-30(8,9)24(2,3)4)21(14-12-13-16-26)23(19)29-31(10,11)25(5,6)7/h15,21-23,27H,1,12-14,16-18H2,2-11H3/b20-15-/t21-,22+,23+/m0/s1
InChIKeyWQINFRATUJCNLT-RYZTUPOOSA-N
XLogP7.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.83
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol?
The IUPAC name of (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol (CID 10073560) is (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol.
What is the SMILES notation for (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol?
The canonical SMILES for (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol is C=C1/C(=C\CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCF)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol?
The InChIKey is WQINFRATUJCNLT-RYZTUPOOSA-N. The full InChI is InChI=1S/C25H49FO3Si2/c1-19-20(15-17-27)18-22(28-30(8,9)24(2,3)4)21(14-12-13-16-26)23(19)29-31(10,11)25(5,6)7/h15,21-23,27H,1,12-14,16-18H2,2-11H3/b20-15-/t21-,22+,23+/m0/s1.
What are the key properties of (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol?
(2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol has a molecular weight of 472.83 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]ethanol is sourced from PubChem (CID 10073560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).