2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde

C19H34O3Si2 — CID 134886572

IUPAC2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC2=C([Si](C)(C)C)C(=O)C[C@H]2[C@@H]1CC=O
InChIInChI=1S/C19H34O3Si2/c1-19(2,3)24(7,8)22-17-12-15-14(13(17)9-10-20)11-16(21)18(15)23(4,5)6/h10,13-14,17H,9,11-12H2,1-8H3/t13-,14-,17+/m0/s1
InChIKeyRBWCULVYJUSVDL-GRDNDAEWSA-N
MW366.65 g/mol
LogP4.75
Rot. Bonds5

About 2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde

2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde (PubChem CID 134886572) has the molecular formula C19H34O3Si2 and a molecular weight of 366.65 g/mol. Its IUPAC name is 2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde
PubChem CID134886572
Molecular FormulaC19H34O3Si2
Molecular Weight366.65 g/mol
Exact Mass366.20
IUPAC Name2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC2=C([Si](C)(C)C)C(=O)C[C@H]2[C@@H]1CC=O
InChIInChI=1S/C19H34O3Si2/c1-19(2,3)24(7,8)22-17-12-15-14(13(17)9-10-20)11-16(21)18(15)23(4,5)6/h10,13-14,17H,9,11-12H2,1-8H3/t13-,14-,17+/m0/s1
InChIKeyRBWCULVYJUSVDL-GRDNDAEWSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.65
LogP ≤ 54.75
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'}

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Related Compounds

5-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 14183960
(5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 134982897
4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylgermyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 135006289
5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylgermyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 135007293
(5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10503186
(5S,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10619951
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 101052790
(3aS,4S,5R,6aS)-4-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 22850310
(3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 56980203
(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde
CID 57236312
(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde
CID 88643943

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde?
The IUPAC name of 2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde (CID 134886572) is 2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde is CC(C)(C)[Si](C)(C)O[C@@H]1CC2=C([Si](C)(C)C)C(=O)C[C@H]2[C@@H]1CC=O.
What is the InChIKey of 2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde?
The InChIKey is RBWCULVYJUSVDL-GRDNDAEWSA-N. The full InChI is InChI=1S/C19H34O3Si2/c1-19(2,3)24(7,8)22-17-12-15-14(13(17)9-10-20)11-16(21)18(15)23(4,5)6/h10,13-14,17H,9,11-12H2,1-8H3/t13-,14-,17+/m0/s1.
What are the key properties of 2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde?
2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde has a molecular weight of 366.65 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-4-trimethylsilyl-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]acetaldehyde is sourced from PubChem (CID 134886572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).