tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane

C31H56O4Si2 — CID 142437628

IUPACtri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane
SMILESCC(C)[Si](OC[C@H]1O[C@@]2(Cc3ccccc3CO2)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H56O4Si2/c1-21(2)36(22(3)4,23(5)6)33-20-30-29(35-37(24(7)8,25(9)10)26(11)12)18-31(34-30)17-27-15-13-14-16-28(27)19-32-31/h13-16,21-26,29-30H,17-20H2,1-12H3/t29-,30+,31-/m0/s1
InChIKeyJDWHDDYPXPJVOS-YPKYBTACSA-N
MW548.96 g/mol
LogP9.00
Rot. Bonds11

About tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane

tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane (PubChem CID 142437628) has the molecular formula C31H56O4Si2 and a molecular weight of 548.96 g/mol. Its IUPAC name is tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane.

Molecular Properties

Compound Nametri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane
PubChem CID142437628
Molecular FormulaC31H56O4Si2
Molecular Weight548.96 g/mol
Exact Mass548.37
IUPAC Nametri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane
SMILESCC(C)[Si](OC[C@H]1O[C@@]2(Cc3ccccc3CO2)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H56O4Si2/c1-21(2)36(22(3)4,23(5)6)33-20-30-29(35-37(24(7)8,25(9)10)26(11)12)18-31(34-30)17-27-15-13-14-16-28(27)19-32-31/h13-16,21-26,29-30H,17-20H2,1-12H3/t29-,30+,31-/m0/s1
InChIKeyJDWHDDYPXPJVOS-YPKYBTACSA-N
XLogP9.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.96
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane?
The IUPAC name of tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane (CID 142437628) is tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane.
What is the SMILES notation for tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane?
The canonical SMILES for tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane is CC(C)[Si](OC[C@H]1O[C@@]2(Cc3ccccc3CO2)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane?
The InChIKey is JDWHDDYPXPJVOS-YPKYBTACSA-N. The full InChI is InChI=1S/C31H56O4Si2/c1-21(2)36(22(3)4,23(5)6)33-20-30-29(35-37(24(7)8,25(9)10)26(11)12)18-31(34-30)17-27-15-13-14-16-28(27)19-32-31/h13-16,21-26,29-30H,17-20H2,1-12H3/t29-,30+,31-/m0/s1.
What are the key properties of tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane?
tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane has a molecular weight of 548.96 g/mol, XLogP of 9.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane is sourced from PubChem (CID 142437628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).