[tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate

C18H32O7Si — CID 91697282

IUPAC[tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
SMILESCC1(C)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C18H32O7Si/c1-16(2,3)26(8,9)25-14(19)12-10-11(22-17(4,5)21-10)13-15(20-12)24-18(6,7)23-13/h10-13,15H,1-9H3
InChIKeySEMSTHMQNKPVEX-UHFFFAOYSA-N
MW388.53 g/mol
LogP2.93
Rot. Bonds2

About [tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate

[tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate (PubChem CID 91697282) has the molecular formula C18H32O7Si and a molecular weight of 388.53 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
PubChem CID91697282
Molecular FormulaC18H32O7Si
Molecular Weight388.53 g/mol
Exact Mass388.19
IUPAC Name[tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
SMILESCC1(C)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C18H32O7Si/c1-16(2,3)26(8,9)25-14(19)12-10-11(22-17(4,5)21-10)13-15(20-12)24-18(6,7)23-13/h10-13,15H,1-9H3
InChIKeySEMSTHMQNKPVEX-UHFFFAOYSA-N
XLogP2.93
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Galactopyranuronic acid, 1,2:3,4-di-O-isopropylidene-, methyl ester, alpha-D-
CID 540895
1,2,3,4-DI-O-Isopropylidene-alpha-D-galacturonic acid methyl ester
CID 10085493
D-(+)-Galacturonic acid, 5TMS derivative
CID 553415
Methyl glucuronide, TMS
CID 609395
methyl (1S,2S,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759245
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832224
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832225
methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015988
methyl (2R)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015991
2,2-Dimethylpropyl 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 138967137
Glucuronic acid TMS
CID 22214290
beta-Galacturonic acid, TMS
CID 91747578

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate (CID 91697282) is [tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate is CC1(C)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C3OC(C)(C)OC3C2O1.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The InChIKey is SEMSTHMQNKPVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O7Si/c1-16(2,3)26(8,9)25-14(19)12-10-11(22-17(4,5)21-10)13-15(20-12)24-18(6,7)23-13/h10-13,15H,1-9H3.
What are the key properties of [tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
[tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate is sourced from PubChem (CID 91697282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).