(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

C29H54O3Si2 — CID 57236312

IUPAC(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
SMILESCCCCC[C@@H](C=C[C@H]1[C@H]2CC(C=O)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O3Si2/c1-12-13-14-15-24(31-33(8,9)28(2,3)4)16-17-25-26-19-22(21-30)18-23(26)20-27(25)32-34(10,11)29(5,6)7/h16-18,21,23-27H,12-15,19-20H2,1-11H3/t23-,24-,25-,26-,27+/m0/s1
InChIKeySIGACRXYBGJRBE-JSLVBRCRSA-N
MW506.92 g/mol
LogP8.69
Rot. Bonds11

About (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

(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 (PubChem CID 57236312) has the molecular formula C29H54O3Si2 and a molecular weight of 506.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57236312
Molecular FormulaC29H54O3Si2
Molecular Weight506.92 g/mol
Exact Mass506.36
IUPAC Name(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
SMILESCCCCC[C@@H](C=C[C@H]1[C@H]2CC(C=O)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O3Si2/c1-12-13-14-15-24(31-33(8,9)28(2,3)4)16-17-25-26-19-22(21-30)18-23(26)20-27(25)32-34(10,11)29(5,6)7/h16-18,21,23-27H,12-15,19-20H2,1-11H3/t23-,24-,25-,26-,27+/m0/s1
InChIKeySIGACRXYBGJRBE-JSLVBRCRSA-N
XLogP8.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.92
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC[C@@H](C=C[C@H]1[C@H]2CC(C=O)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is SIGACRXYBGJRBE-JSLVBRCRSA-N. The full InChI is InChI=1S/C29H54O3Si2/c1-12-13-14-15-24(31-33(8,9)28(2,3)4)16-17-25-26-19-22(21-30)18-23(26)20-27(25)32-34(10,11)29(5,6)7/h16-18,21,23-27H,12-15,19-20H2,1-11H3/t23-,24-,25-,26-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.92 g/mol, XLogP of 8.69, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57236312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).