(3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde

C29H38O2Si — CID 134923080

IUPAC(3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde
SMILESC[C@@H]1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C[C@]2(C)CCC[C@@H]2[C@@H]1C=O
InChIInChI=1S/C29H38O2Si/c1-22-23(19-29(5)18-12-17-27(29)26(22)20-30)21-31-32(28(2,3)4,24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,19-20,22,26-27H,12,17-18,21H2,1-5H3/t22-,26-,27-,29+/m1/s1
InChIKeyXASROKWPXPPDAK-VXLFPREFSA-N
MW446.71 g/mol
LogP5.76
Rot. Bonds6

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

(3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde (PubChem CID 134923080) has the molecular formula C29H38O2Si and a molecular weight of 446.71 g/mol. Its IUPAC name is (3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde
PubChem CID134923080
Molecular FormulaC29H38O2Si
Molecular Weight446.71 g/mol
Exact Mass446.26
IUPAC Name(3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde
SMILESC[C@@H]1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C[C@]2(C)CCC[C@@H]2[C@@H]1C=O
InChIInChI=1S/C29H38O2Si/c1-22-23(19-29(5)18-12-17-27(29)26(22)20-30)21-31-32(28(2,3)4,24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,19-20,22,26-27H,12,17-18,21H2,1-5H3/t22-,26-,27-,29+/m1/s1
InChIKeyXASROKWPXPPDAK-VXLFPREFSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.71
LogP ≤ 55.76
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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Related Compounds

cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
(1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde
CID 102593766
tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
CID 123161962
1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexane-1-carbaldehyde
CID 58018780
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
(E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enal
CID 11634036
(3aR,5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carbaldehyde
CID 140772714
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
[(1R,2R)-2-(bromomethyl)cyclopentyl]methoxy-tert-butyl-diphenylsilane
CID 171429782
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386
cis-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carbaldehyde
CID 58018792

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde?
The IUPAC name of (3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde (CID 134923080) is (3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde.
What is the SMILES notation for (3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde?
The canonical SMILES for (3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde is C[C@@H]1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C[C@]2(C)CCC[C@@H]2[C@@H]1C=O.
What is the InChIKey of (3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde?
The InChIKey is XASROKWPXPPDAK-VXLFPREFSA-N. The full InChI is InChI=1S/C29H38O2Si/c1-22-23(19-29(5)18-12-17-27(29)26(22)20-30)21-31-32(28(2,3)4,24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,19-20,22,26-27H,12,17-18,21H2,1-5H3/t22-,26-,27-,29+/m1/s1.
What are the key properties of (3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde?
(3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde has a molecular weight of 446.71 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,7a-dimethyl-1,2,3,3a,4,5-hexahydroindene-4-carbaldehyde is sourced from PubChem (CID 134923080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).