(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid

C42H71NO7Si2 — CID 91122992

About (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid (PubChem CID 91122992) has the molecular formula C42H71NO7Si2 and a molecular weight of 758.20 g/mol. Its IUPAC name is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid.

Molecular Properties

• Compound Name: (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid
• PubChem CID: 91122992
• Molecular Formula: C42H71NO7Si2
• Molecular Weight: 758.20 g/mol
• Exact Mass: 757.48
• IUPAC Name: (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid
• SMILES: C=CC[C@@H](C(=O)C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)C(O)(C(=O)O)c1ccc2oc(C)nc2c1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCC(C)=CCC
• InChI: InChI=1S/C42H71NO7Si2/c1-18-21-28(3)23-20-24-29(4)35(49-51(14,15)39(6,7)8)32(22-19-2)36(44)41(12,13)37(50-52(16,17)40(9,10)11)42(47,38(45)46)31-25-26-34-33(27-31)43-30(5)48-34/h19,21,25-27,29,32,35,37,47H,2,18,20,22-24H2,1,3-17H3,(H,45,46)/t29-,32+,35-,37-,42?/m0/s1
• InChIKey: JZAUPULAGWPRNA-DKNDXCCCSA-N
• XLogP: 11.14
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.20
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	2
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 (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid?

The IUPAC name of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid (CID 91122992) is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid.

What is the SMILES notation for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid?

The canonical SMILES for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid is C=CC[C@@H](C(=O)C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)C(O)(C(=O)O)c1ccc2oc(C)nc2c1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCC(C)=CCC.

What is the InChIKey of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid?

The InChIKey is JZAUPULAGWPRNA-DKNDXCCCSA-N. The full InChI is InChI=1S/C42H71NO7Si2/c1-18-21-28(3)23-20-24-29(4)35(49-51(14,15)39(6,7)8)32(22-19-2)36(44)41(12,13)37(50-52(16,17)40(9,10)11)42(47,38(45)46)31-25-26-34-33(27-31)43-30(5)48-34/h19,21,25-27,29,32,35,37,47H,2,18,20,22-24H2,1,3-17H3,(H,45,46)/t29-,32+,35-,37-,42?/m0/s1.

What are the key properties of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid?

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid has a molecular weight of 758.20 g/mol, XLogP of 11.14, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid is sourced from PubChem (CID 91122992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).