(3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde

C20H36O2Si — CID 132506187

IUPAC(3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde
SMILESC=C1CC[C@H]2C(C)(C)C[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@]12C=O
InChIInChI=1S/C20H36O2Si/c1-15-10-11-16-18(5,6)12-19(7,20(15,16)13-21)14-22-23(8,9)17(2,3)4/h13,16H,1,10-12,14H2,2-9H3/t16-,19+,20-/m0/s1
InChIKeyODZCUTBWHPPOJF-DBVUQKKJSA-N
MW336.59 g/mol
LogP5.60
Rot. Bonds4

About (3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde

(3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde (PubChem CID 132506187) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde
PubChem CID132506187
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde
SMILESC=C1CC[C@H]2C(C)(C)C[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@]12C=O
InChIInChI=1S/C20H36O2Si/c1-15-10-11-16-18(5,6)12-19(7,20(15,16)13-21)14-22-23(8,9)17(2,3)4/h13,16H,1,10-12,14H2,2-9H3/t16-,19+,20-/m0/s1
InChIKeyODZCUTBWHPPOJF-DBVUQKKJSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde?
The IUPAC name of (3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde (CID 132506187) is (3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde.
What is the SMILES notation for (3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde?
The canonical SMILES for (3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde is C=C1CC[C@H]2C(C)(C)C[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@]12C=O.
What is the InChIKey of (3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde?
The InChIKey is ODZCUTBWHPPOJF-DBVUQKKJSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-15-10-11-16-18(5,6)12-19(7,20(15,16)13-21)14-22-23(8,9)17(2,3)4/h13,16H,1,10-12,14H2,2-9H3/t16-,19+,20-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde?
(3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde has a molecular weight of 336.59 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6,6-trimethyl-3-methylidene-1,2,5,6a-tetrahydropentalene-3a-carbaldehyde is sourced from PubChem (CID 132506187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).