1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea

C42H50N4O11Si2 — CID 102165701

IUPAC1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(NC(=O)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)nc3=O)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C42H50N4O11Si2/c1-22(2)58(23(3)4)52-21-36-35(56-59(57-58,24(5)6)25(7)8)20-38(54-36)46-16-15-37(45-41(46)51)44-40(50)43-26-9-12-30-29(17-26)39(49)55-42(30)31-13-10-27(47)18-33(31)53-34-19-28(48)11-14-32(34)42/h9-19,22-25,35-36,38,47-48H,20-21H2,1-8H3,(H2,43,44,45,50,51)/t35-,36+,38+/m0/s1
InChIKeyANDRSETZVMIXOJ-QOZRZDGHSA-N
MW843.05 g/mol
LogP8.11
Rot. Bonds7

About 1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea

1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea (PubChem CID 102165701) has the molecular formula C42H50N4O11Si2 and a molecular weight of 843.05 g/mol. Its IUPAC name is 1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea.

Molecular Properties

Compound Name1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea
PubChem CID102165701
Molecular FormulaC42H50N4O11Si2
Molecular Weight843.05 g/mol
Exact Mass842.30
IUPAC Name1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(NC(=O)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)nc3=O)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C42H50N4O11Si2/c1-22(2)58(23(3)4)52-21-36-35(56-59(57-58,24(5)6)25(7)8)20-38(54-36)46-16-15-37(45-41(46)51)44-40(50)43-26-9-12-30-29(17-26)39(49)55-42(30)31-13-10-27(47)18-33(31)53-34-19-28(48)11-14-32(34)42/h9-19,22-25,35-36,38,47-48H,20-21H2,1-8H3,(H2,43,44,45,50,51)/t35-,36+,38+/m0/s1
InChIKeyANDRSETZVMIXOJ-QOZRZDGHSA-N
XLogP8.11
TPSA188.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.05
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea?
The IUPAC name of 1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea (CID 102165701) is 1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea.
What is the SMILES notation for 1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea?
The canonical SMILES for 1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(NC(=O)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)nc3=O)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea?
The InChIKey is ANDRSETZVMIXOJ-QOZRZDGHSA-N. The full InChI is InChI=1S/C42H50N4O11Si2/c1-22(2)58(23(3)4)52-21-36-35(56-59(57-58,24(5)6)25(7)8)20-38(54-36)46-16-15-37(45-41(46)51)44-40(50)43-26-9-12-30-29(17-26)39(49)55-42(30)31-13-10-27(47)18-33(31)53-34-19-28(48)11-14-32(34)42/h9-19,22-25,35-36,38,47-48H,20-21H2,1-8H3,(H2,43,44,45,50,51)/t35-,36+,38+/m0/s1.
What are the key properties of 1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea?
1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea has a molecular weight of 843.05 g/mol, XLogP of 8.11, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)urea is sourced from PubChem (CID 102165701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).