(1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde

C30H40O2Si — CID 101134965

IUPAC(1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde
SMILESC[C@@H]1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C[C@]2(C)CCCC[C@@H]2[C@H]1C=O
InChIInChI=1S/C30H40O2Si/c1-23-24(20-30(5)19-13-12-18-28(30)27(23)21-31)22-32-33(29(2,3)4,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-11,14-17,20-21,23,27-28H,12-13,18-19,22H2,1-5H3/t23-,27+,28-,30+/m1/s1
InChIKeyRWPNFMCMVVOINH-MWSQIHEBSA-N
MW460.73 g/mol
LogP6.15
Rot. Bonds6

About (1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde

(1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde (PubChem CID 101134965) has the molecular formula C30H40O2Si and a molecular weight of 460.73 g/mol. Its IUPAC name is (1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde
PubChem CID101134965
Molecular FormulaC30H40O2Si
Molecular Weight460.73 g/mol
Exact Mass460.28
IUPAC Name(1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde
SMILESC[C@@H]1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C[C@]2(C)CCCC[C@@H]2[C@H]1C=O
InChIInChI=1S/C30H40O2Si/c1-23-24(20-30(5)19-13-12-18-28(30)27(23)21-31)22-32-33(29(2,3)4,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-11,14-17,20-21,23,27-28H,12-13,18-19,22H2,1-5H3/t23-,27+,28-,30+/m1/s1
InChIKeyRWPNFMCMVVOINH-MWSQIHEBSA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.73
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde (CID 101134965) is (1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde is C[C@@H]1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C[C@]2(C)CCCC[C@@H]2[C@H]1C=O.
What is the InChIKey of (1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde?
The InChIKey is RWPNFMCMVVOINH-MWSQIHEBSA-N. The full InChI is InChI=1S/C30H40O2Si/c1-23-24(20-30(5)19-13-12-18-28(30)27(23)21-31)22-32-33(29(2,3)4,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-11,14-17,20-21,23,27-28H,12-13,18-19,22H2,1-5H3/t23-,27+,28-,30+/m1/s1.
What are the key properties of (1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde?
(1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde has a molecular weight of 460.73 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 101134965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).