2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid

C21H40O4Si2 — CID 18667135

IUPAC2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=CC(=O)O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O4Si2/c1-15-17(24-26(8,9)20(2,3)4)12-16(14-19(22)23)13-18(15)25-27(10,11)21(5,6)7/h14,17-18H,1,12-13H2,2-11H3,(H,22,23)/t17-,18-/m1/s1
InChIKeyVSPAWPROZXKZNJ-QZTJIDSGSA-N
MW412.72 g/mol
LogP6.13
Rot. Bonds5

About 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid

2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid (PubChem CID 18667135) has the molecular formula C21H40O4Si2 and a molecular weight of 412.72 g/mol. Its IUPAC name is 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid
PubChem CID18667135
Molecular FormulaC21H40O4Si2
Molecular Weight412.72 g/mol
Exact Mass412.25
IUPAC Name2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=CC(=O)O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O4Si2/c1-15-17(24-26(8,9)20(2,3)4)12-16(14-19(22)23)13-18(15)25-27(10,11)21(5,6)7/h14,17-18H,1,12-13H2,2-11H3,(H,22,23)/t17-,18-/m1/s1
InChIKeyVSPAWPROZXKZNJ-QZTJIDSGSA-N
XLogP6.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 56.13
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid?
The IUPAC name of 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid (CID 18667135) is 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid.
What is the SMILES notation for 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid?
The canonical SMILES for 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid is C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=CC(=O)O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid?
The InChIKey is VSPAWPROZXKZNJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H40O4Si2/c1-15-17(24-26(8,9)20(2,3)4)12-16(14-19(22)23)13-18(15)25-27(10,11)21(5,6)7/h14,17-18H,1,12-13H2,2-11H3,(H,22,23)/t17-,18-/m1/s1.
What are the key properties of 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid?
2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid has a molecular weight of 412.72 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetic acid is sourced from PubChem (CID 18667135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).