tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate

C22H42O6Si — CID 135013937

IUPACtert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate
SMILESCC1C(=O)[C@H](C(=O)OC(C)(C)C)CC(O)C(C)(O)CCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O6Si/c1-14-16(28-29(9,10)21(5,6)7)11-12-22(8,26)17(23)13-15(18(14)24)19(25)27-20(2,3)4/h14-17,23,26H,11-13H2,1-10H3/t14?,15-,16?,17?,22?/m1/s1
InChIKeyYQAFDFHTJQOGEJ-RYPOYSRZSA-N
MW430.66 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate

tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate (PubChem CID 135013937) has the molecular formula C22H42O6Si and a molecular weight of 430.66 g/mol. Its IUPAC name is tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate
PubChem CID135013937
Molecular FormulaC22H42O6Si
Molecular Weight430.66 g/mol
Exact Mass430.28
IUPAC Nametert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate
SMILESCC1C(=O)[C@H](C(=O)OC(C)(C)C)CC(O)C(C)(O)CCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O6Si/c1-14-16(28-29(9,10)21(5,6)7)11-12-22(8,26)17(23)13-15(18(14)24)19(25)27-20(2,3)4/h14-17,23,26H,11-13H2,1-10H3/t14?,15-,16?,17?,22?/m1/s1
InChIKeyYQAFDFHTJQOGEJ-RYPOYSRZSA-N
XLogP3.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(-)-Erythronolide B
CID 441113
Erythronolide A, 12-deoxy-
CID 102956
(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
methyl (2R,4S,5R,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate
CID 134905380
methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate
CID 134905556
tert-butyl (1S,3R,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate
CID 135013816
tert-butyl (3S,6S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-10-oxabicyclo[7.1.0]decane-3-carboxylate
CID 135013935
tert-butyl (2R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate
CID 135013981
tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate
CID 135014219
(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
CID 165359326
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one
CID 11290514
(3R,4S,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 68226004

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate?
The IUPAC name of tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate (CID 135013937) is tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate?
The canonical SMILES for tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate is CC1C(=O)[C@H](C(=O)OC(C)(C)C)CC(O)C(C)(O)CCC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate?
The InChIKey is YQAFDFHTJQOGEJ-RYPOYSRZSA-N. The full InChI is InChI=1S/C22H42O6Si/c1-14-16(28-29(9,10)21(5,6)7)11-12-22(8,26)17(23)13-15(18(14)24)19(25)27-20(2,3)4/h14-17,23,26H,11-13H2,1-10H3/t14?,15-,16?,17?,22?/m1/s1.
What are the key properties of tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate?
tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate has a molecular weight of 430.66 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate is sourced from PubChem (CID 135013937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).