(1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one

C20H38O5Si2 — CID 11589715

IUPAC(1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one
SMILESCC(C)[Si]1(C(C)C)O[C@H]2CCC[C@]23OC(=O)C[C@@H]3O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C20H38O5Si2/c1-13(2)26(14(3)4)23-17-10-9-11-20(17)18(12-19(21)22-20)24-27(25-26,15(5)6)16(7)8/h13-18H,9-12H2,1-8H3/t17-,18-,20-/m0/s1
InChIKeyISWGSACWXHWTDZ-BJLQDIEVSA-N
MW414.69 g/mol
LogP5.18
Rot. Bonds4

About (1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one

(1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one (PubChem CID 11589715) has the molecular formula C20H38O5Si2 and a molecular weight of 414.69 g/mol. Its IUPAC name is (1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one.

Molecular Properties

Compound Name(1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one
PubChem CID11589715
Molecular FormulaC20H38O5Si2
Molecular Weight414.69 g/mol
Exact Mass414.23
IUPAC Name(1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one
SMILESCC(C)[Si]1(C(C)C)O[C@H]2CCC[C@]23OC(=O)C[C@@H]3O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C20H38O5Si2/c1-13(2)26(14(3)4)23-17-10-9-11-20(17)18(12-19(21)22-20)24-27(25-26,15(5)6)16(7)8/h13-18H,9-12H2,1-8H3/t17-,18-,20-/m0/s1
InChIKeyISWGSACWXHWTDZ-BJLQDIEVSA-N
XLogP5.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.69
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one?
The IUPAC name of (1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one (CID 11589715) is (1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one.
What is the SMILES notation for (1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one?
The canonical SMILES for (1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one is CC(C)[Si]1(C(C)C)O[C@H]2CCC[C@]23OC(=O)C[C@@H]3O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one?
The InChIKey is ISWGSACWXHWTDZ-BJLQDIEVSA-N. The full InChI is InChI=1S/C20H38O5Si2/c1-13(2)26(14(3)4)23-17-10-9-11-20(17)18(12-19(21)22-20)24-27(25-26,15(5)6)16(7)8/h13-18H,9-12H2,1-8H3/t17-,18-,20-/m0/s1.
What are the key properties of (1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one?
(1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one has a molecular weight of 414.69 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,11S)-7,7,9,9-tetra(propan-2-yl)-2,6,8,10-tetraoxa-7,9-disilatricyclo[9.3.0.01,5]tetradecan-3-one is sourced from PubChem (CID 11589715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).