(2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one

C34H62O7Si2 — CID 10886753

About (2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one

(2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one (PubChem CID 10886753) has the molecular formula C34H62O7Si2 and a molecular weight of 639.04 g/mol. Its IUPAC name is (2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one.

Molecular Properties

• Compound Name: (2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one
• PubChem CID: 10886753
• Molecular Formula: C34H62O7Si2
• Molecular Weight: 639.04 g/mol
• Exact Mass: 638.40
• IUPAC Name: (2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one
• SMILES: C=CC[C@H](C[C@@H](CC(=O)C[C@@H](O)C[C@H](COCc1ccc(OC)cc1)O[Si](CC)(CC)CC)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C34H62O7Si2/c1-12-16-31(40-42(10,11)34(5,6)7)24-32(38-9)22-28(35)21-29(36)23-33(41-43(13-2,14-3)15-4)26-39-25-27-17-19-30(37-8)20-18-27/h12,17-20,29,31-33,36H,1,13-16,21-26H2,2-11H3/t29-,31-,32-,33-/m1/s1
• InChIKey: SCOXGBQYPXMTQW-WXQJYUTRSA-N
• XLogP: 8.07
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.04
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one?

The IUPAC name of (2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one (CID 10886753) is (2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one.

What is the SMILES notation for (2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one?

The canonical SMILES for (2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one is C=CC[C@H](C[C@@H](CC(=O)C[C@@H](O)C[C@H](COCc1ccc(OC)cc1)O[Si](CC)(CC)CC)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one?

The InChIKey is SCOXGBQYPXMTQW-WXQJYUTRSA-N. The full InChI is InChI=1S/C34H62O7Si2/c1-12-16-31(40-42(10,11)34(5,6)7)24-32(38-9)22-28(35)21-29(36)23-33(41-43(13-2,14-3)15-4)26-39-25-27-17-19-30(37-8)20-18-27/h12,17-20,29,31-33,36H,1,13-16,21-26H2,2-11H3/t29-,31-,32-,33-/m1/s1.

What are the key properties of (2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one?

(2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one has a molecular weight of 639.04 g/mol, XLogP of 8.07, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one is sourced from PubChem (CID 10886753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).