(1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde

C29H56O3Si2 — CID 11272163

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

(1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde (PubChem CID 11272163) has the molecular formula C29H56O3Si2 and a molecular weight of 508.94 g/mol. Its IUPAC name is (1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde.

Molecular Properties

• Compound Name: (1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
• PubChem CID: 11272163
• Molecular Formula: C29H56O3Si2
• Molecular Weight: 508.94 g/mol
• Exact Mass: 508.38
• IUPAC Name: (1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
• SMILES: C=C1CC[C@@H]2[C@](C)(CC[C@@H](O[Si](CC)(CC)CC)[C@@]2(C)CCCO[Si](C)(C)C(C)(C)C)[C@@H]1C=O
• InChI: InChI=1S/C29H56O3Si2/c1-12-34(13-2,14-3)32-26-18-20-28(8)24(22-30)23(4)16-17-25(28)29(26,9)19-15-21-31-33(10,11)27(5,6)7/h22,24-26H,4,12-21H2,1-3,5-11H3/t24-,25-,26-,28-,29+/m1/s1
• InChIKey: UQKJLAHVQOITOG-LCIPZFHYSA-N
• XLogP: 8.77
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.94
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?

The IUPAC name of (1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde (CID 11272163) is (1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde.

What is the SMILES notation for (1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?

The canonical SMILES for (1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde is C=C1CC[C@@H]2[C@](C)(CC[C@@H](O[Si](CC)(CC)CC)[C@@]2(C)CCCO[Si](C)(C)C(C)(C)C)[C@@H]1C=O.

What is the InChIKey of (1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?

The InChIKey is UQKJLAHVQOITOG-LCIPZFHYSA-N. The full InChI is InChI=1S/C29H56O3Si2/c1-12-34(13-2,14-3)32-26-18-20-28(8)24(22-30)23(4)16-17-25(28)29(26,9)19-15-21-31-33(10,11)27(5,6)7/h22,24-26H,4,12-21H2,1-3,5-11H3/t24-,25-,26-,28-,29+/m1/s1.

What are the key properties of (1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?

(1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde has a molecular weight of 508.94 g/mol, XLogP of 8.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 11272163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).