[(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate

C14H26O6SSi — CID 11405417

IUPAC[(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H]2C=C[C@@H](OS(C)(=O)=O)[C@@H]1O2
InChIInChI=1S/C14H26O6SSi/c1-14(2,3)22(5,6)17-9-11-13-10(20-21(4,15)16)7-8-12(18-11)19-13/h7-8,10-13H,9H2,1-6H3/t10-,11+,12-,13+/m1/s1
InChIKeyQQXDLJZTTFORQN-XQHKEYJVSA-N
MW350.51 g/mol
LogP2.03
Rot. Bonds5

About [(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate

[(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate (PubChem CID 11405417) has the molecular formula C14H26O6SSi and a molecular weight of 350.51 g/mol. Its IUPAC name is [(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate
PubChem CID11405417
Molecular FormulaC14H26O6SSi
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name[(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H]2C=C[C@@H](OS(C)(=O)=O)[C@@H]1O2
InChIInChI=1S/C14H26O6SSi/c1-14(2,3)22(5,6)17-9-11-13-10(20-21(4,15)16)7-8-12(18-11)19-13/h7-8,10-13H,9H2,1-6H3/t10-,11+,12-,13+/m1/s1
InChIKeyQQXDLJZTTFORQN-XQHKEYJVSA-N
XLogP2.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] formate
CID 11220330
tert-butyl-dimethyl-[[(1R,2S,5S,7R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]methoxy]silane
CID 11100548
[(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate
CID 11755802
[4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 174108056
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 174108053
[(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate
CID 10782412
tert-butyl-[[(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methoxy]-dimethylsilane
CID 11176597
[(2R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10065485
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,53R,55R,56R)-5,10,15,20,25,30,35,40-octakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
CID 134081361
tert-butyl-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydrofuran-2-yl]methoxy]-dimethylsilane
CID 11824133
[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate
CID 10695541
(3aS,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 134922821

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate?
The IUPAC name of [(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate (CID 11405417) is [(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate.
What is the SMILES notation for [(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate?
The canonical SMILES for [(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate is CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H]2C=C[C@@H](OS(C)(=O)=O)[C@@H]1O2.
What is the InChIKey of [(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate?
The InChIKey is QQXDLJZTTFORQN-XQHKEYJVSA-N. The full InChI is InChI=1S/C14H26O6SSi/c1-14(2,3)22(5,6)17-9-11-13-10(20-21(4,15)16)7-8-12(18-11)19-13/h7-8,10-13H,9H2,1-6H3/t10-,11+,12-,13+/m1/s1.
What are the key properties of [(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate?
[(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate has a molecular weight of 350.51 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate is sourced from PubChem (CID 11405417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).