tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane

C26H46O4Si2 — CID 10600733

IUPACtert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@]12[C@H]3C=C[C@](C)(O3)[C@]1(CO[Si](C)(C)C(C)(C)C)[C@H]1C=C[C@]2(C)O1
InChIInChI=1S/C26H46O4Si2/c1-21(2,3)31(9,10)27-17-25-19-13-16-24(8,29-19)26(25,20-14-15-23(25,7)30-20)18-28-32(11,12)22(4,5)6/h13-16,19-20H,17-18H2,1-12H3/t19-,20-,23+,24+,25+,26+/m1/s1
InChIKeyNGIREDQDDROPEO-QBLBKIJQSA-N
MW478.82 g/mol
LogP6.46
Rot. Bonds6

About tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane

tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane (PubChem CID 10600733) has the molecular formula C26H46O4Si2 and a molecular weight of 478.82 g/mol. Its IUPAC name is tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane
PubChem CID10600733
Molecular FormulaC26H46O4Si2
Molecular Weight478.82 g/mol
Exact Mass478.29
IUPAC Nametert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@]12[C@H]3C=C[C@](C)(O3)[C@]1(CO[Si](C)(C)C(C)(C)C)[C@H]1C=C[C@]2(C)O1
InChIInChI=1S/C26H46O4Si2/c1-21(2,3)31(9,10)27-17-25-19-13-16-24(8,29-19)26(25,20-14-15-23(25,7)30-20)18-28-32(11,12)22(4,5)6/h13-16,19-20H,17-18H2,1-12H3/t19-,20-,23+,24+,25+,26+/m1/s1
InChIKeyNGIREDQDDROPEO-QBLBKIJQSA-N
XLogP6.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.82
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane (CID 10600733) is tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@@]12[C@H]3C=C[C@](C)(O3)[C@]1(CO[Si](C)(C)C(C)(C)C)[C@H]1C=C[C@]2(C)O1.
What is the InChIKey of tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane?
The InChIKey is NGIREDQDDROPEO-QBLBKIJQSA-N. The full InChI is InChI=1S/C26H46O4Si2/c1-21(2,3)31(9,10)27-17-25-19-13-16-24(8,29-19)26(25,20-14-15-23(25,7)30-20)18-28-32(11,12)22(4,5)6/h13-16,19-20H,17-18H2,1-12H3/t19-,20-,23+,24+,25+,26+/m1/s1.
What are the key properties of tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane?
tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane has a molecular weight of 478.82 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 10600733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).