methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate

C29H58O6Si2 — CID 11318949

IUPACmethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate
SMILESCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCC=O
InChIInChI=1S/C29H58O6Si2/c1-21(18-16-17-19-30)25(35-37(14,15)28(6,7)8)22(2)26(32)29(9,10)23(20-24(31)33-11)34-36(12,13)27(3,4)5/h19,21-23,25H,16-18,20H2,1-15H3/t21-,22+,23-,25-/m0/s1
InChIKeyOULJKHZNOHNBOT-AANQFLQQSA-N
MW558.95 g/mol
LogP7.57
Rot. Bonds15

About methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate

methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate (PubChem CID 11318949) has the molecular formula C29H58O6Si2 and a molecular weight of 558.95 g/mol. Its IUPAC name is methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate.

Molecular Properties

Compound Namemethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate
PubChem CID11318949
Molecular FormulaC29H58O6Si2
Molecular Weight558.95 g/mol
Exact Mass558.38
IUPAC Namemethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate
SMILESCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCC=O
InChIInChI=1S/C29H58O6Si2/c1-21(18-16-17-19-30)25(35-37(14,15)28(6,7)8)22(2)26(32)29(9,10)23(20-24(31)33-11)34-36(12,13)27(3,4)5/h19,21-23,25H,16-18,20H2,1-15H3/t21-,22+,23-,25-/m0/s1
InChIKeyOULJKHZNOHNBOT-AANQFLQQSA-N
XLogP7.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.95
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate?
The IUPAC name of methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate (CID 11318949) is methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate.
What is the SMILES notation for methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate?
The canonical SMILES for methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate is COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCC=O.
What is the InChIKey of methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate?
The InChIKey is OULJKHZNOHNBOT-AANQFLQQSA-N. The full InChI is InChI=1S/C29H58O6Si2/c1-21(18-16-17-19-30)25(35-37(14,15)28(6,7)8)22(2)26(32)29(9,10)23(20-24(31)33-11)34-36(12,13)27(3,4)5/h19,21-23,25H,16-18,20H2,1-15H3/t21-,22+,23-,25-/m0/s1.
What are the key properties of methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate?
methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate has a molecular weight of 558.95 g/mol, XLogP of 7.57, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate is sourced from PubChem (CID 11318949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).