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

C30H60O6Si2 — CID 101335977

IUPACmethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxotridecanoate
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(C)=O
InChIInChI=1S/C30H60O6Si2/c1-21(18-17-19-22(2)31)26(36-38(15,16)29(7,8)9)23(3)27(33)30(10,11)24(20-25(32)34-12)35-37(13,14)28(4,5)6/h21,23-24,26H,17-20H2,1-16H3/t21-,23+,24-,26-/m0/s1
InChIKeyXYFNKDCOFLBFGY-YUZJIJRXSA-N
MW572.98 g/mol
LogP7.96
Rot. Bonds15

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

methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxotridecanoate (PubChem CID 101335977) has the molecular formula C30H60O6Si2 and a molecular weight of 572.98 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-dioxotridecanoate.

Molecular Properties

Compound Namemethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxotridecanoate
PubChem CID101335977
Molecular FormulaC30H60O6Si2
Molecular Weight572.98 g/mol
Exact Mass572.39
IUPAC Namemethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxotridecanoate
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(C)=O
InChIInChI=1S/C30H60O6Si2/c1-21(18-17-19-22(2)31)26(36-38(15,16)29(7,8)9)23(3)27(33)30(10,11)24(20-25(32)34-12)35-37(13,14)28(4,5)6/h21,23-24,26H,17-20H2,1-16H3/t21-,23+,24-,26-/m0/s1
InChIKeyXYFNKDCOFLBFGY-YUZJIJRXSA-N
XLogP7.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.98
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-ynoate
CID 60010210
(4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-tri(propan-2-yl)silyloxyoxan-2-one
CID 11236491
(5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal
CID 11354231
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2S)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate
CID 102270984
Methyl (2rs,5s)-5-[t-butyl(dimethyl)silyloxy]-2-hexyl-3-oxodecanoate
CID 129750920
Methyl (2rs,5s)-5-{[t-butyl(dimethyl)silyl]-oxy}-2-hexyl-3-oxohexadecanoate
CID 129758585
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate
CID 134922783
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1S,2S)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate
CID 134922847
[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate
CID 134969676
methyl (2R)-2-methyl-5-oxo-2-[2-tri(propan-2-yl)silyloxyethyl]heptanoate
CID 164683691
methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate
CID 10649555
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
CID 10697727

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-dioxotridecanoate?
The IUPAC name of methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxotridecanoate (CID 101335977) is methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxotridecanoate.
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-dioxotridecanoate?
The canonical SMILES for methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxotridecanoate 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(C)=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-dioxotridecanoate?
The InChIKey is XYFNKDCOFLBFGY-YUZJIJRXSA-N. The full InChI is InChI=1S/C30H60O6Si2/c1-21(18-17-19-22(2)31)26(36-38(15,16)29(7,8)9)23(3)27(33)30(10,11)24(20-25(32)34-12)35-37(13,14)28(4,5)6/h21,23-24,26H,17-20H2,1-16H3/t21-,23+,24-,26-/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-dioxotridecanoate?
methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxotridecanoate has a molecular weight of 572.98 g/mol, XLogP of 7.96, 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-dioxotridecanoate is sourced from PubChem (CID 101335977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).