(E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol

C25H48O7Si2 — CID 10940254

IUPAC(E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol
SMILESCC(C)[Si]1(C(C)C)O[C@H]2[C@H](C[C@H]3OCCC[C@@H]3O[C@@H]2/C=C/C(O)CO)O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C25H48O7Si2/c1-16(2)33(17(3)4)30-24-14-23-21(10-9-13-28-23)29-22(12-11-20(27)15-26)25(24)31-34(32-33,18(5)6)19(7)8/h11-12,16-27H,9-10,13-15H2,1-8H3/b12-11+/t20?,21-,22+,23+,24-,25+/m0/s1
InChIKeyLSRDQGGCPCMWKJ-DHEGXIGSSA-N
MW516.82 g/mol
LogP4.56
Rot. Bonds7

About (E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol

(E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol (PubChem CID 10940254) has the molecular formula C25H48O7Si2 and a molecular weight of 516.82 g/mol. Its IUPAC name is (E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol.

Molecular Properties

Compound Name(E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol
PubChem CID10940254
Molecular FormulaC25H48O7Si2
Molecular Weight516.82 g/mol
Exact Mass516.29
IUPAC Name(E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol
SMILESCC(C)[Si]1(C(C)C)O[C@H]2[C@H](C[C@H]3OCCC[C@@H]3O[C@@H]2/C=C/C(O)CO)O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C25H48O7Si2/c1-16(2)33(17(3)4)30-24-14-23-21(10-9-13-28-23)29-22(12-11-20(27)15-26)25(24)31-34(32-33,18(5)6)19(7)8/h11-12,16-27H,9-10,13-15H2,1-8H3/b12-11+/t20?,21-,22+,23+,24-,25+/m0/s1
InChIKeyLSRDQGGCPCMWKJ-DHEGXIGSSA-N
XLogP4.56
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.82
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol?
The IUPAC name of (E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol (CID 10940254) is (E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol.
What is the SMILES notation for (E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol?
The canonical SMILES for (E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol is CC(C)[Si]1(C(C)C)O[C@H]2[C@H](C[C@H]3OCCC[C@@H]3O[C@@H]2/C=C/C(O)CO)O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol?
The InChIKey is LSRDQGGCPCMWKJ-DHEGXIGSSA-N. The full InChI is InChI=1S/C25H48O7Si2/c1-16(2)33(17(3)4)30-24-14-23-21(10-9-13-28-23)29-22(12-11-20(27)15-26)25(24)31-34(32-33,18(5)6)19(7)8/h11-12,16-27H,9-10,13-15H2,1-8H3/b12-11+/t20?,21-,22+,23+,24-,25+/m0/s1.
What are the key properties of (E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol?
(E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol has a molecular weight of 516.82 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,3R,8S,10R,11R)-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecan-10-yl]but-3-ene-1,2-diol is sourced from PubChem (CID 10940254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).