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

C25H46O5Si2 — CID 10972909

IUPAC(1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane
SMILESC=C/C=C/[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/C25H46O5Si2/c1-10-11-13-22-25-24(16-23-21(27-22)14-12-15-26-23)28-31(17(2)3,18(4)5)30-32(29-25,19(6)7)20(8)9/h10-11,13,17-25H,1,12,14-16H2,2-9H3/b13-11+/t21-,22+,23+,24-,25+/m0/s1
InChIKeyCNPMKTBAJMXZQE-ILODZLBHSA-N
MW482.81 g/mol
LogP6.39
Rot. Bonds6

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

(1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane (PubChem CID 10972909) has the molecular formula C25H46O5Si2 and a molecular weight of 482.81 g/mol. Its IUPAC name is (1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane.

Molecular Properties

Compound Name(1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane
PubChem CID10972909
Molecular FormulaC25H46O5Si2
Molecular Weight482.81 g/mol
Exact Mass482.29
IUPAC Name(1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane
SMILESC=C/C=C/[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/C25H46O5Si2/c1-10-11-13-22-25-24(16-23-21(27-22)14-12-15-26-23)28-31(17(2)3,18(4)5)30-32(29-25,19(6)7)20(8)9/h10-11,13,17-25H,1,12,14-16H2,2-9H3/b13-11+/t21-,22+,23+,24-,25+/m0/s1
InChIKeyCNPMKTBAJMXZQE-ILODZLBHSA-N
XLogP6.39
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.81
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(E,2R)-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 10887626
(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
(E,2S)-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 11094326
(1S,3R,6S,12R,14S,17R,19S,25R)-8,8,23,23-tetramethyl-2,7,13,18,24-pentaoxa-8,23-disilapentacyclo[15.10.0.03,14.06,12.019,25]heptacosa-10,20-diene
CID 11328767
[(1S,3R,6S,7R,9S,12R,14S,15R)-15-[dimethyl(prop-2-enyl)silyl]oxy-7,14-bis(ethenyl)-2,8,13-trioxatricyclo[10.5.0.03,9]heptadecan-6-yl]oxy-dimethyl-prop-2-enylsilane
CID 11409825
(1R,3S,8R,11S)-13,13-dimethyl-2,7,12-trioxa-13-silatricyclo[9.5.0.03,8]hexadec-15-ene
CID 11448573
[(2R,3S,4aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 16120441

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane?
The IUPAC name of (1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane (CID 10972909) is (1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane.
What is the SMILES notation for (1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane?
The canonical SMILES for (1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane is C=C/C=C/[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 (1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane?
The InChIKey is CNPMKTBAJMXZQE-ILODZLBHSA-N. The full InChI is InChI=1S/C25H46O5Si2/c1-10-11-13-22-25-24(16-23-21(27-22)14-12-15-26-23)28-31(17(2)3,18(4)5)30-32(29-25,19(6)7)20(8)9/h10-11,13,17-25H,1,12,14-16H2,2-9H3/b13-11+/t21-,22+,23+,24-,25+/m0/s1.
What are the key properties of (1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane?
(1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane has a molecular weight of 482.81 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8S,10R,11R)-10-[(1E)-buta-1,3-dienyl]-13,13,15,15-tetra(propan-2-yl)-4,9,12,14,16-pentaoxa-13,15-disilatricyclo[9.5.0.03,8]hexadecane is sourced from PubChem (CID 10972909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).