tert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-yl]methoxy]-dimethylsilane

C29H50O4Si2 — CID 10792047

IUPACtert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-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=C3CCCC[C@]32O1
InChIInChI=1S/C29H50O4Si2/c1-24(2,3)34(8,9)30-19-27-23-18-21-14-12-13-16-29(21,33-23)28(27,22-15-17-26(27,7)32-22)20-31-35(10,11)25(4,5)6/h15,17-18,22-23H,12-14,16,19-20H2,1-11H3/t22-,23-,26+,27+,28-,29+/m1/s1
InChIKeyYGNPEKQNXMDNQL-HXLGZNCOSA-N
MW518.89 g/mol
LogP7.38
Rot. Bonds6

About tert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-yl]methoxy]-dimethylsilane

tert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-yl]methoxy]-dimethylsilane (PubChem CID 10792047) has the molecular formula C29H50O4Si2 and a molecular weight of 518.89 g/mol. Its IUPAC name is tert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-yl]methoxy]-dimethylsilane
PubChem CID10792047
Molecular FormulaC29H50O4Si2
Molecular Weight518.89 g/mol
Exact Mass518.32
IUPAC Nametert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-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=C3CCCC[C@]32O1
InChIInChI=1S/C29H50O4Si2/c1-24(2,3)34(8,9)30-19-27-23-18-21-14-12-13-16-29(21,33-23)28(27,22-15-17-26(27,7)32-22)20-31-35(10,11)25(4,5)6/h15,17-18,22-23H,12-14,16,19-20H2,1-11H3/t22-,23-,26+,27+,28-,29+/m1/s1
InChIKeyYGNPEKQNXMDNQL-HXLGZNCOSA-N
XLogP7.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.89
LogP ≤ 57.38
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)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-yl]methoxy]-dimethylsilane (CID 10792047) is tert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-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=C3CCCC[C@]32O1.
What is the InChIKey of tert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-yl]methoxy]-dimethylsilane?
The InChIKey is YGNPEKQNXMDNQL-HXLGZNCOSA-N. The full InChI is InChI=1S/C29H50O4Si2/c1-24(2,3)34(8,9)30-19-27-23-18-21-14-12-13-16-29(21,33-23)28(27,22-15-17-26(27,7)32-22)20-31-35(10,11)25(4,5)6/h15,17-18,22-23H,12-14,16,19-20H2,1-11H3/t22-,23-,26+,27+,28-,29+/m1/s1.
What are the key properties of tert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-yl]methoxy]-dimethylsilane?
tert-butyl-[[(1S,2R,3R,6S,7R,8R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-yl]methoxy]-dimethylsilane has a molecular weight of 518.89 g/mol, XLogP of 7.38, 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)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-7-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 10792047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).