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

C31H58O3Si2 — CID 139193157

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

(1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde (PubChem CID 139193157) has the molecular formula C31H58O3Si2 and a molecular weight of 534.97 g/mol. Its IUPAC name is (1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde.

Molecular Properties

• Compound Name: (1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde
• PubChem CID: 139193157
• Molecular Formula: C31H58O3Si2
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.39
• IUPAC Name: (1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde
• SMILES: CC1=C[C@@]2(C)[C@H]([C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H](C=O)[C@@H]1C(C)=C(C)C
• InChI: InChI=1S/C31H58O3Si2/c1-20(2)22(4)27-21(3)18-31(12)26(34-36(15,16)30(9,10)11)17-25(23(5)28(31)24(27)19-32)33-35(13,14)29(6,7)8/h18-19,23-28H,17H2,1-16H3/t23-,24-,25+,26+,27-,28+,31+/m0/s1
• InChIKey: KKAZYNOIQMBDDL-KBRBYDDKSA-N
• XLogP: 9.18
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde?

The IUPAC name of (1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde (CID 139193157) is (1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde.

What is the SMILES notation for (1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde?

The canonical SMILES for (1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde is CC1=C[C@@]2(C)[C@H]([C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H](C=O)[C@@H]1C(C)=C(C)C.

What is the InChIKey of (1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde?

The InChIKey is KKAZYNOIQMBDDL-KBRBYDDKSA-N. The full InChI is InChI=1S/C31H58O3Si2/c1-20(2)22(4)27-21(3)18-31(12)26(34-36(15,16)30(9,10)11)17-25(23(5)28(31)24(27)19-32)33-35(13,14)29(6,7)8/h18-19,23-28H,17H2,1-16H3/t23-,24-,25+,26+,27-,28+,31+/m0/s1.

What are the key properties of (1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde?

(1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde has a molecular weight of 534.97 g/mol, XLogP of 9.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 139193157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).