(2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal

C25H44O3Si — CID 11247184

IUPAC(2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal
SMILESCC1=C[C@@H]2[C@H]([C@H](C)C=O)CC(=O)C[C@@H]2[C@H]([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)C1
InChIInChI=1S/C25H44O3Si/c1-16(2)24(15-28-29(8,9)25(5,6)7)22-11-17(3)10-21-20(18(4)14-26)12-19(27)13-23(21)22/h10,14,16,18,20-24H,11-13,15H2,1-9H3/t18-,20+,21-,22-,23+,24-/m1/s1
InChIKeyPPSLZHYOZYIKOP-GBVUVUFASA-N
MW420.71 g/mol
LogP6.29
Rot. Bonds7

About (2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal

(2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal (PubChem CID 11247184) has the molecular formula C25H44O3Si and a molecular weight of 420.71 g/mol. Its IUPAC name is (2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal
PubChem CID11247184
Molecular FormulaC25H44O3Si
Molecular Weight420.71 g/mol
Exact Mass420.31
IUPAC Name(2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal
SMILESCC1=C[C@@H]2[C@H]([C@H](C)C=O)CC(=O)C[C@@H]2[C@H]([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)C1
InChIInChI=1S/C25H44O3Si/c1-16(2)24(15-28-29(8,9)25(5,6)7)22-11-17(3)10-21-20(18(4)14-26)12-19(27)13-23(21)22/h10,14,16,18,20-24H,11-13,15H2,1-9H3/t18-,20+,21-,22-,23+,24-/m1/s1
InChIKeyPPSLZHYOZYIKOP-GBVUVUFASA-N
XLogP6.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 56.29
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'}

Analyze (2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal with MolForge

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Related Compounds

(4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 10891740
4-[Tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
CID 14655767
3-[(E)-2-methyl-6-tri(propan-2-yl)silyloxyhex-1-enyl]-4-propan-2-ylcyclohexan-1-one
CID 15071506
(3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 44632082
(1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
CID 71546757
(4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde
CID 101389611
(1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde
CID 134960919
(1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde
CID 164674455
1-Formyl-8-(triisopropylsilyl)oxy-2-methyl-1beta,2alpha,(4A)alpha,5,6,7,8beta,(8A)beta-octahydronaphthalene
CID 10405647
(4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 11824662
(S)-2-[(4aR,5S,8aS)-5-(tert-butyldimethyl-silanyloxy)-8a-methyl-3,4,4a,5,6,7,8,8a-octa-hydro-naphthalen-1-yl]-propionaldehyde
CID 21310065
(1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2-hepta-3,4-dienylcyclopent-3-ene-1-carbaldehyde
CID 57151335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal?
The IUPAC name of (2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal (CID 11247184) is (2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal.
What is the SMILES notation for (2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal?
The canonical SMILES for (2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal is CC1=C[C@@H]2[C@H]([C@H](C)C=O)CC(=O)C[C@@H]2[C@H]([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)C1.
What is the InChIKey of (2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal?
The InChIKey is PPSLZHYOZYIKOP-GBVUVUFASA-N. The full InChI is InChI=1S/C25H44O3Si/c1-16(2)24(15-28-29(8,9)25(5,6)7)22-11-17(3)10-21-20(18(4)14-26)12-19(27)13-23(21)22/h10,14,16,18,20-24H,11-13,15H2,1-9H3/t18-,20+,21-,22-,23+,24-/m1/s1.
What are the key properties of (2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal?
(2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal has a molecular weight of 420.71 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal is sourced from PubChem (CID 11247184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).