1-[(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 11815089

IUPAC1-[(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
SMILESC=CC(O)C(O)[C@H]1O[C@H]2CCCO[C@@H]2C[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]21
InChIInChI=1S/C25H48O7Si2/c1-10-19(26)23(27)25-24-22(14-21-20(29-25)12-11-13-28-21)30-33(15(2)3,16(4)5)32-34(31-24,17(6)7)18(8)9/h10,15-27H,1,11-14H2,2-9H3/t19?,20-,21+,22-,23?,24-,25+/m0/s1
InChIKeyYLHKPZPUUDCTTH-OZWULMIVSA-N
MW516.82 g/mol
LogP4.56
Rot. Bonds7

About 1-[(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

1-[(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 11815089) has the molecular formula C25H48O7Si2 and a molecular weight of 516.82 g/mol. Its IUPAC name is 1-[(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 Name1-[(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 CID11815089
Molecular FormulaC25H48O7Si2
Molecular Weight516.82 g/mol
Exact Mass516.29
IUPAC Name1-[(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
SMILESC=CC(O)C(O)[C@H]1O[C@H]2CCCO[C@@H]2C[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]21
InChIInChI=1S/C25H48O7Si2/c1-10-19(26)23(27)25-24-22(14-21-20(29-25)12-11-13-28-21)30-33(15(2)3,16(4)5)32-34(31-24,17(6)7)18(8)9/h10,15-27H,1,11-14H2,2-9H3/t19?,20-,21+,22-,23?,24-,25+/m0/s1
InChIKeyYLHKPZPUUDCTTH-OZWULMIVSA-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 1-[(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 1-[(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 1-[(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 11815089) is 1-[(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 1-[(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 1-[(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 C=CC(O)C(O)[C@H]1O[C@H]2CCCO[C@@H]2C[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]21.
What is the InChIKey of 1-[(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 YLHKPZPUUDCTTH-OZWULMIVSA-N. The full InChI is InChI=1S/C25H48O7Si2/c1-10-19(26)23(27)25-24-22(14-21-20(29-25)12-11-13-28-21)30-33(15(2)3,16(4)5)32-34(31-24,17(6)7)18(8)9/h10,15-27H,1,11-14H2,2-9H3/t19?,20-,21+,22-,23?,24-,25+/m0/s1.
What are the key properties of 1-[(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?
1-[(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 1-[(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 11815089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).