(1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane

C21H42O5Si2 — CID 10574691

IUPAC(1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2C[C@H]3CO[C@H](C)O[C@@H]3[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C21H42O5Si2/c1-13(2)27(14(3)4)23-12-19-10-18-11-22-17(9)24-20(18)21(19)25-28(26-27,15(5)6)16(7)8/h13-21H,10-12H2,1-9H3/t17-,18-,19+,20-,21+/m0/s1
InChIKeyQWYGVQJSSHYPIT-JRSUCEMESA-N
MW430.73 g/mol
LogP5.34
Rot. Bonds4

About (1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane

(1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane (PubChem CID 10574691) has the molecular formula C21H42O5Si2 and a molecular weight of 430.73 g/mol. Its IUPAC name is (1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane.

Molecular Properties

Compound Name(1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane
PubChem CID10574691
Molecular FormulaC21H42O5Si2
Molecular Weight430.73 g/mol
Exact Mass430.26
IUPAC Name(1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2C[C@H]3CO[C@H](C)O[C@@H]3[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C21H42O5Si2/c1-13(2)27(14(3)4)23-12-19-10-18-11-22-17(9)24-20(18)21(19)25-28(26-27,15(5)6)16(7)8/h13-21H,10-12H2,1-9H3/t17-,18-,19+,20-,21+/m0/s1
InChIKeyQWYGVQJSSHYPIT-JRSUCEMESA-N
XLogP5.34
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane with MolForge

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Related Compounds

[(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methanol
CID 10624440
[(6aR,8S,9R,9aR)-9-(1-ethoxyethoxy)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]methyl acetate
CID 10625758
(6aR,8S,9S,9aR)-8-(1-ethoxyethoxymethyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-9-ol
CID 10814460

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane?
The IUPAC name of (1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane (CID 10574691) is (1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane.
What is the SMILES notation for (1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane?
The canonical SMILES for (1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane is CC(C)[Si]1(C(C)C)OC[C@H]2C[C@H]3CO[C@H](C)O[C@@H]3[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane?
The InChIKey is QWYGVQJSSHYPIT-JRSUCEMESA-N. The full InChI is InChI=1S/C21H42O5Si2/c1-13(2)27(14(3)4)23-12-19-10-18-11-22-17(9)24-20(18)21(19)25-28(26-27,15(5)6)16(7)8/h13-21H,10-12H2,1-9H3/t17-,18-,19+,20-,21+/m0/s1.
What are the key properties of (1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane?
(1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane has a molecular weight of 430.73 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7S,9R)-4-methyl-12,12,14,14-tetra(propan-2-yl)-3,5,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecane is sourced from PubChem (CID 10574691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).