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

C20H36O2Si — CID 139968534

IUPAC(1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=C(C=O)CCC[C@@]21C
InChIInChI=1S/C20H36O2Si/c1-15(14-22-23(6,7)19(2,3)4)17-10-11-18-16(13-21)9-8-12-20(17,18)5/h13,15,17H,8-12,14H2,1-7H3/t15-,17-,20-/m1/s1
InChIKeyVLQPEIFTVOPALE-WRWLIDTKSA-N
MW336.59 g/mol
LogP5.74
Rot. Bonds5

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

(1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde (PubChem CID 139968534) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde.

Molecular Properties

Compound Name(1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde
PubChem CID139968534
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=C(C=O)CCC[C@@]21C
InChIInChI=1S/C20H36O2Si/c1-15(14-22-23(6,7)19(2,3)4)17-10-11-18-16(13-21)9-8-12-20(17,18)5/h13,15,17H,8-12,14H2,1-7H3/t15-,17-,20-/m1/s1
InChIKeyVLQPEIFTVOPALE-WRWLIDTKSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.74
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'}

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Related Compounds

(3aS,7R,7aR)-3a-methyl-3-methylidene-7-[tri(propan-2-yl)silyloxymethyl]-1,2,7,7a-tetrahydroinden-4-one
CID 101777851
1,3,3-Trimethyl-2-[2-(tert-butyl)dimethylsyloxyethyl]cyclohexene-4-carboxaldehyde
CID 552393
4-[2-Tri(propan-2-yl)silyloxyethyl]cyclohexene-1,2-dicarbaldehyde
CID 91226156
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde
CID 140798043
(3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
CID 10759345
2-[(1R,2R)-2-methyl-3-methylidene-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopentyl]acetaldehyde
CID 10925807
(6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one
CID 11323875
(6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one
CID 11716302
5-[[Tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde
CID 21668837
2-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde
CID 24997216
2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde
CID 45101635
(3R,6R,10S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.3.1.03,10]dec-1-ene-2-carbaldehyde
CID 46873692

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde?
The IUPAC name of (1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde (CID 139968534) is (1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde.
What is the SMILES notation for (1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde?
The canonical SMILES for (1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde is C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=C(C=O)CCC[C@@]21C.
What is the InChIKey of (1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde?
The InChIKey is VLQPEIFTVOPALE-WRWLIDTKSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-15(14-22-23(6,7)19(2,3)4)17-10-11-18-16(13-21)9-8-12-20(17,18)5/h13,15,17H,8-12,14H2,1-7H3/t15-,17-,20-/m1/s1.
What are the key properties of (1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde?
(1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde has a molecular weight of 336.59 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroindene-4-carbaldehyde is sourced from PubChem (CID 139968534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).