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

C28H49ClO4Si2 — CID 10816299

IUPACtert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-chloropropyl)-6-methyl-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(CCCCl)O1
InChIInChI=1S/C28H49ClO4Si2/c1-23(2,3)34(8,9)30-19-27-21-14-17-26(33-21,15-12-18-29)28(27,22-13-16-25(27,7)32-22)20-31-35(10,11)24(4,5)6/h13-14,16-17,21-22H,12,15,18-20H2,1-11H3/t21-,22-,25+,26+,27+,28+/m1/s1
InChIKeyROAIALRTBAHHBJ-KOGKQBTPSA-N
MW541.32 g/mol
LogP7.46
Rot. Bonds9

About tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-chloropropyl)-6-methyl-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-(3-chloropropyl)-6-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane (PubChem CID 10816299) has the molecular formula C28H49ClO4Si2 and a molecular weight of 541.32 g/mol. Its IUPAC name is tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-chloropropyl)-6-methyl-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-(3-chloropropyl)-6-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane
PubChem CID10816299
Molecular FormulaC28H49ClO4Si2
Molecular Weight541.32 g/mol
Exact Mass540.29
IUPAC Nametert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-chloropropyl)-6-methyl-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(CCCCl)O1
InChIInChI=1S/C28H49ClO4Si2/c1-23(2,3)34(8,9)30-19-27-21-14-17-26(33-21,15-12-18-29)28(27,22-13-16-25(27,7)32-22)20-31-35(10,11)24(4,5)6/h13-14,16-17,21-22H,12,15,18-20H2,1-11H3/t21-,22-,25+,26+,27+,28+/m1/s1
InChIKeyROAIALRTBAHHBJ-KOGKQBTPSA-N
XLogP7.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.32
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(3-chloropropyl)-6-methyl-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-(3-chloropropyl)-6-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane (CID 10816299) is tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-chloropropyl)-6-methyl-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-(3-chloropropyl)-6-methyl-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-(3-chloropropyl)-6-methyl-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(CCCCl)O1.
What is the InChIKey of tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-chloropropyl)-6-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane?
The InChIKey is ROAIALRTBAHHBJ-KOGKQBTPSA-N. The full InChI is InChI=1S/C28H49ClO4Si2/c1-23(2,3)34(8,9)30-19-27-21-14-17-26(33-21,15-12-18-29)28(27,22-13-16-25(27,7)32-22)20-31-35(10,11)24(4,5)6/h13-14,16-17,21-22H,12,15,18-20H2,1-11H3/t21-,22-,25+,26+,27+,28+/m1/s1.
What are the key properties of tert-butyl-[[(1S,2R,3R,6S,7R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-chloropropyl)-6-methyl-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-(3-chloropropyl)-6-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane has a molecular weight of 541.32 g/mol, XLogP of 7.46, 9 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-(3-chloropropyl)-6-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 10816299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).