(1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione

C22H40O6Si2 — CID 10983340

IUPAC(1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@@H]2[C@H]3C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3[C@@H]21
InChIInChI=1S/C22H40O6Si2/c1-21(2,3)29(7,8)25-11-13-15-16-14(12-26-30(9,10)22(4,5)6)28-20(24)18(16)17(15)19(23)27-13/h13-18H,11-12H2,1-10H3/t13-,14-,15+,16+,17+,18+/m1/s1
InChIKeyBKBZBNIZWGUOBG-ZMSHIADSSA-N
MW456.73 g/mol
LogP4.36
Rot. Bonds6

About (1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione

(1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione (PubChem CID 10983340) has the molecular formula C22H40O6Si2 and a molecular weight of 456.73 g/mol. Its IUPAC name is (1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione.

Molecular Properties

Compound Name(1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione
PubChem CID10983340
Molecular FormulaC22H40O6Si2
Molecular Weight456.73 g/mol
Exact Mass456.24
IUPAC Name(1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@@H]2[C@H]3C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3[C@@H]21
InChIInChI=1S/C22H40O6Si2/c1-21(2,3)29(7,8)25-11-13-15-16-14(12-26-30(9,10)22(4,5)6)28-20(24)18(16)17(15)19(23)27-13/h13-18H,11-12H2,1-10H3/t13-,14-,15+,16+,17+,18+/m1/s1
InChIKeyBKBZBNIZWGUOBG-ZMSHIADSSA-N
XLogP4.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.73
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione with MolForge

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Related Compounds

(1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 10862847
(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 10883861
(5S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione
CID 10983341
(1R,4S,5S)-4-[(1R,2R)-2-[(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 11091225
(1R,4S,5S)-5-methyl-4-[(1R,2R)-2-[(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 11733145
(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 21632900
5,8-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione
CID 42619999
[(1S,2S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 71697222
[(1R,2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 71697316
[(1S,2S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102443965

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione?
The IUPAC name of (1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione (CID 10983340) is (1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione.
What is the SMILES notation for (1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione?
The canonical SMILES for (1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione is CC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@@H]2[C@H]3C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3[C@@H]21.
What is the InChIKey of (1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione?
The InChIKey is BKBZBNIZWGUOBG-ZMSHIADSSA-N. The full InChI is InChI=1S/C22H40O6Si2/c1-21(2,3)29(7,8)25-11-13-15-16-14(12-26-30(9,10)22(4,5)6)28-20(24)18(16)17(15)19(23)27-13/h13-18H,11-12H2,1-10H3/t13-,14-,15+,16+,17+,18+/m1/s1.
What are the key properties of (1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione?
(1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione has a molecular weight of 456.73 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione is sourced from PubChem (CID 10983340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).