(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde

C21H40O3Si2 — CID 89461057

IUPAC(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si2/c1-15-17(14-22)13-18(23-25(9,10)20(3,4)5)16(2)19(15)24-26(11,12)21(6,7)8/h14,18-19H,2,13H2,1,3-12H3/t18-,19-/m1/s1
InChIKeyNGXSETGDYZYCBR-RTBURBONSA-N
MW396.72 g/mol
LogP6.24
Rot. Bonds5

About (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde

(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde (PubChem CID 89461057) has the molecular formula C21H40O3Si2 and a molecular weight of 396.72 g/mol. Its IUPAC name is (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde
PubChem CID89461057
Molecular FormulaC21H40O3Si2
Molecular Weight396.72 g/mol
Exact Mass396.25
IUPAC Name(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si2/c1-15-17(14-22)13-18(23-25(9,10)20(3,4)5)16(2)19(15)24-26(11,12)21(6,7)8/h14,18-19H,2,13H2,1,3-12H3/t18-,19-/m1/s1
InChIKeyNGXSETGDYZYCBR-RTBURBONSA-N
XLogP6.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.72
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde?
The IUPAC name of (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde (CID 89461057) is (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde.
What is the SMILES notation for (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde?
The canonical SMILES for (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde is C=C1[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde?
The InChIKey is NGXSETGDYZYCBR-RTBURBONSA-N. The full InChI is InChI=1S/C21H40O3Si2/c1-15-17(14-22)13-18(23-25(9,10)20(3,4)5)16(2)19(15)24-26(11,12)21(6,7)8/h14,18-19H,2,13H2,1,3-12H3/t18-,19-/m1/s1.
What are the key properties of (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde?
(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde has a molecular weight of 396.72 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidenecyclohexene-1-carbaldehyde is sourced from PubChem (CID 89461057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).