(1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde

C29H56O3Si2 — CID 11398090

IUPAC(1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESC=C[C@H]1CC[C@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@]1(C)C=O
InChIInChI=1S/C29H56O3Si2/c1-15-22-16-17-23-27(8,21-31-33(11,12)25(2,3)4)24(32-34(13,14)26(5,6)7)18-19-28(23,9)29(22,10)20-30/h15,20,22-24H,1,16-19,21H2,2-14H3/t22-,23-,24-,27-,28-,29-/m0/s1
InChIKeyPCFDSKUSLRAGPU-HMZWPAQJSA-N
MW508.94 g/mol
LogP8.62
Rot. Bonds7

About (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde

(1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 11398090) has the molecular formula C29H56O3Si2 and a molecular weight of 508.94 g/mol. Its IUPAC name is (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde
PubChem CID11398090
Molecular FormulaC29H56O3Si2
Molecular Weight508.94 g/mol
Exact Mass508.38
IUPAC Name(1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESC=C[C@H]1CC[C@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@]1(C)C=O
InChIInChI=1S/C29H56O3Si2/c1-15-22-16-17-23-27(8,21-31-33(11,12)25(2,3)4)24(32-34(13,14)26(5,6)7)18-19-28(23,9)29(22,10)20-30/h15,20,22-24H,1,16-19,21H2,2-14H3/t22-,23-,24-,27-,28-,29-/m0/s1
InChIKeyPCFDSKUSLRAGPU-HMZWPAQJSA-N
XLogP8.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.94
LogP ≤ 58.62
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 (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde (CID 11398090) is (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde is C=C[C@H]1CC[C@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@]1(C)C=O.
What is the InChIKey of (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde?
The InChIKey is PCFDSKUSLRAGPU-HMZWPAQJSA-N. The full InChI is InChI=1S/C29H56O3Si2/c1-15-22-16-17-23-27(8,21-31-33(11,12)25(2,3)4)24(32-34(13,14)26(5,6)7)18-19-28(23,9)29(22,10)20-30/h15,20,22-24H,1,16-19,21H2,2-14H3/t22-,23-,24-,27-,28-,29-/m0/s1.
What are the key properties of (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde?
(1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 508.94 g/mol, XLogP of 8.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 11398090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).