(4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde

C23H44O3Si2 — CID 134886662

IUPAC(4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC1C=C2CCCC[C@@]2(C=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O3Si2/c1-21(2,3)27(7,8)25-19-15-18-13-11-12-14-23(18,17-24)16-20(19)26-28(9,10)22(4,5)6/h15,17,19-20H,11-14,16H2,1-10H3/t19?,20?,23-/m0/s1
InChIKeyCHWPYCMFBYSFDR-XPJNUEMQSA-N
MW424.77 g/mol
LogP6.86
Rot. Bonds5

About (4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde

(4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde (PubChem CID 134886662) has the molecular formula C23H44O3Si2 and a molecular weight of 424.77 g/mol. Its IUPAC name is (4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde.

Molecular Properties

Compound Name(4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde
PubChem CID134886662
Molecular FormulaC23H44O3Si2
Molecular Weight424.77 g/mol
Exact Mass424.28
IUPAC Name(4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC1C=C2CCCC[C@@]2(C=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O3Si2/c1-21(2,3)27(7,8)25-19-15-18-13-11-12-14-23(18,17-24)16-20(19)26-28(9,10)22(4,5)6/h15,17,19-20H,11-14,16H2,1-10H3/t19?,20?,23-/m0/s1
InChIKeyCHWPYCMFBYSFDR-XPJNUEMQSA-N
XLogP6.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.77
LogP ≤ 56.86
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 (4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde?
The IUPAC name of (4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde (CID 134886662) is (4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde.
What is the SMILES notation for (4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde?
The canonical SMILES for (4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde is CC(C)(C)[Si](C)(C)OC1C=C2CCCC[C@@]2(C=O)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde?
The InChIKey is CHWPYCMFBYSFDR-XPJNUEMQSA-N. The full InChI is InChI=1S/C23H44O3Si2/c1-21(2,3)27(7,8)25-19-15-18-13-11-12-14-23(18,17-24)16-20(19)26-28(9,10)22(4,5)6/h15,17,19-20H,11-14,16H2,1-10H3/t19?,20?,23-/m0/s1.
What are the key properties of (4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde?
(4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde has a molecular weight of 424.77 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,7-hexahydro-1H-naphthalene-4a-carbaldehyde is sourced from PubChem (CID 134886662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).