(1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde

C26H48O3Si2 — CID 53242847

IUPAC(1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESC#C[C@@]1(C)[C@@H](C=O)CC[C@@]2(O[Si](C)(C)C)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C26H48O3Si2/c1-14-24(7)20(19-27)15-18-26(29-30(9,10)11)23(5,6)21(16-17-25(24,26)8)28-31(12,13)22(2,3)4/h1,19-21H,15-18H2,2-13H3/t20-,21+,24+,25-,26-/m1/s1
InChIKeyQKBHDEZOLTYJAR-JILMNHAFSA-N
MW464.84 g/mol
LogP7.04
Rot. Bonds5

About (1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde

(1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde (PubChem CID 53242847) has the molecular formula C26H48O3Si2 and a molecular weight of 464.84 g/mol. Its IUPAC name is (1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde
PubChem CID53242847
Molecular FormulaC26H48O3Si2
Molecular Weight464.84 g/mol
Exact Mass464.31
IUPAC Name(1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESC#C[C@@]1(C)[C@@H](C=O)CC[C@@]2(O[Si](C)(C)C)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C26H48O3Si2/c1-14-24(7)20(19-27)15-18-26(29-30(9,10)11)23(5,6)21(16-17-25(24,26)8)28-31(12,13)22(2,3)4/h1,19-21H,15-18H2,2-13H3/t20-,21+,24+,25-,26-/m1/s1
InChIKeyQKBHDEZOLTYJAR-JILMNHAFSA-N
XLogP7.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.84
LogP ≤ 57.04
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': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde with MolForge

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Related Compounds

(4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one
CID 53242593
(1R,2R,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde
CID 53242848
(2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde
CID 11393250
(4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 140023976
3-[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-2-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanal
CID 10871488
(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-6-trimethylsilyloxycyclohexane-1-carbaldehyde
CID 56946003
2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde
CID 101048076
(4aS,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 101763637

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The IUPAC name of (1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde (CID 53242847) is (1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde.
What is the SMILES notation for (1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The canonical SMILES for (1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde is C#C[C@@]1(C)[C@@H](C=O)CC[C@@]2(O[Si](C)(C)C)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C.
What is the InChIKey of (1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The InChIKey is QKBHDEZOLTYJAR-JILMNHAFSA-N. The full InChI is InChI=1S/C26H48O3Si2/c1-14-24(7)20(19-27)15-18-26(29-30(9,10)11)23(5,6)21(16-17-25(24,26)8)28-31(12,13)22(2,3)4/h1,19-21H,15-18H2,2-13H3/t20-,21+,24+,25-,26-/m1/s1.
What are the key properties of (1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde?
(1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde has a molecular weight of 464.84 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 53242847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).