(1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one

C19H36O6Si2 — CID 10835745

IUPAC(1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H]3OC(=O)C[C@@H]3[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C19H36O6Si2/c1-11(2)26(12(3)4)21-10-16-18(15-9-17(20)23-19(15)22-16)24-27(25-26,13(5)6)14(7)8/h11-16,18-19H,9-10H2,1-8H3/t15-,16-,18+,19-/m1/s1
InChIKeyJFLHIHPGAUPFTM-ZAWLATJESA-N
MW416.66 g/mol
LogP4.23
Rot. Bonds4

About (1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one

(1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one (PubChem CID 10835745) has the molecular formula C19H36O6Si2 and a molecular weight of 416.66 g/mol. Its IUPAC name is (1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one.

Molecular Properties

Compound Name(1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one
PubChem CID10835745
Molecular FormulaC19H36O6Si2
Molecular Weight416.66 g/mol
Exact Mass416.21
IUPAC Name(1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H]3OC(=O)C[C@@H]3[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C19H36O6Si2/c1-11(2)26(12(3)4)21-10-16-18(15-9-17(20)23-19(15)22-16)24-27(25-26,13(5)6)14(7)8/h11-16,18-19H,9-10H2,1-8H3/t15-,16-,18+,19-/m1/s1
InChIKeyJFLHIHPGAUPFTM-ZAWLATJESA-N
XLogP4.23
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.66
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one with MolForge

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Related Compounds

(2R,3aR,6aS)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6a-methyl-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one
CID 155934217
ethyl 2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 22806641
ethyl 2-[(3aR,5R,6R,6aR)-5-[(1R)-1,2-diacetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 22806642
methyl 2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetate
CID 10360286
methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10371206
4-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10735209
methyl (2R)-2-[(3aR,5S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2-methoxy-2-oxoethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyacetate
CID 10874239
(1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one
CID 10950062
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate
CID 10961098
methyl (2R,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11758146
methyl (2S)-2-[(3aR,5S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2-methoxy-2-oxoethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-methoxyacetate
CID 101021496
methyl 2-[(3aS,4R,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetate
CID 102422001

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one?
The IUPAC name of (1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one (CID 10835745) is (1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one.
What is the SMILES notation for (1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one?
The canonical SMILES for (1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H]3OC(=O)C[C@@H]3[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one?
The InChIKey is JFLHIHPGAUPFTM-ZAWLATJESA-N. The full InChI is InChI=1S/C19H36O6Si2/c1-11(2)26(12(3)4)21-10-16-18(15-9-17(20)23-19(15)22-16)24-27(25-26,13(5)6)14(7)8/h11-16,18-19H,9-10H2,1-8H3/t15-,16-,18+,19-/m1/s1.
What are the key properties of (1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one?
(1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one has a molecular weight of 416.66 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one is sourced from PubChem (CID 10835745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).