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

C24H47FO3Si2 — CID 10095702

IUPAC(2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol
SMILESC=C1/C(=C\CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCF)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H47FO3Si2/c1-18-19(14-16-26)17-21(27-29(8,9)23(2,3)4)20(13-12-15-25)22(18)28-30(10,11)24(5,6)7/h14,20-22,26H,1,12-13,15-17H2,2-11H3/b19-14-/t20-,21-,22+/m1/s1
InChIKeyFBWMBTJCNJAJPC-WQBMOMAGSA-N
MW458.81 g/mol
LogP7.01
Rot. Bonds8

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

(2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol (PubChem CID 10095702) has the molecular formula C24H47FO3Si2 and a molecular weight of 458.81 g/mol. Its IUPAC name is (2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol.

Molecular Properties

Compound Name(2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol
PubChem CID10095702
Molecular FormulaC24H47FO3Si2
Molecular Weight458.81 g/mol
Exact Mass458.30
IUPAC Name(2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol
SMILESC=C1/C(=C\CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCF)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H47FO3Si2/c1-18-19(14-16-26)17-21(27-29(8,9)23(2,3)4)20(13-12-15-25)22(18)28-30(10,11)24(5,6)7/h14,20-22,26H,1,12-13,15-17H2,2-11H3/b19-14-/t20-,21-,22+/m1/s1
InChIKeyFBWMBTJCNJAJPC-WQBMOMAGSA-N
XLogP7.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.81
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol?
The IUPAC name of (2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol (CID 10095702) is (2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol.
What is the SMILES notation for (2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol?
The canonical SMILES for (2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol is C=C1/C(=C\CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCF)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol?
The InChIKey is FBWMBTJCNJAJPC-WQBMOMAGSA-N. The full InChI is InChI=1S/C24H47FO3Si2/c1-18-19(14-16-26)17-21(27-29(8,9)23(2,3)4)20(13-12-15-25)22(18)28-30(10,11)24(5,6)7/h14,20-22,26H,1,12-13,15-17H2,2-11H3/b19-14-/t20-,21-,22+/m1/s1.
What are the key properties of (2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol?
(2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol has a molecular weight of 458.81 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]ethanol is sourced from PubChem (CID 10095702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).