(4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde

C39H54O8Si2 — CID 71660700

About (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde

(4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde (PubChem CID 71660700) has the molecular formula C39H54O8Si2 and a molecular weight of 707.03 g/mol. Its IUPAC name is (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde.

Molecular Properties

• Compound Name: (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde
• PubChem CID: 71660700
• Molecular Formula: C39H54O8Si2
• Molecular Weight: 707.03 g/mol
• Exact Mass: 706.34
• IUPAC Name: (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde
• SMILES: COc1ccc(CO[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)c3c2c(OC)c2cc(C)c(C=O)c4c2c3O[Si](C(C)(C)C)(C(C)(C)C)O4)cc1
• InChI: InChI=1S/C39H54O8Si2/c1-23-19-26-30-35(27(23)21-40)46-49(38(5,6)7,39(8,9)10)47-36(30)32-31(34(26)43-12)28(44-22-24-15-17-25(42-11)18-16-24)20-29(33(32)41)45-48(13,14)37(2,3)4/h15-19,21,28-29H,20,22H2,1-14H3/t28-,29-/m0/s1
• InChIKey: FHQXIIJREURVTO-VMPREFPWSA-N
• XLogP: 10.03
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.03
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde?

The IUPAC name of (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde (CID 71660700) is (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde.

What is the SMILES notation for (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde?

The canonical SMILES for (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde is COc1ccc(CO[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)c3c2c(OC)c2cc(C)c(C=O)c4c2c3O[Si](C(C)(C)C)(C(C)(C)C)O4)cc1.

What is the InChIKey of (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde?

The InChIKey is FHQXIIJREURVTO-VMPREFPWSA-N. The full InChI is InChI=1S/C39H54O8Si2/c1-23-19-26-30-35(27(23)21-40)46-49(38(5,6)7,39(8,9)10)47-36(30)32-31(34(26)43-12)28(44-22-24-15-17-25(42-11)18-16-24)20-29(33(32)41)45-48(13,14)37(2,3)4/h15-19,21,28-29H,20,22H2,1-14H3/t28-,29-/m0/s1.

What are the key properties of (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde?

(4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde has a molecular weight of 707.03 g/mol, XLogP of 10.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-3-oxo-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaene-12-carbaldehyde is sourced from PubChem (CID 71660700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).