[(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate

C22H44O6Si2 — CID 10389555

IUPAC[(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O6Si2/c1-16(23)27-18-13-12-17(24)19(14-25-29(8,9)21(2,3)4)28-20(18)15-26-30(10,11)22(5,6)7/h12-13,17-20,24H,14-15H2,1-11H3/t17-,18+,19+,20-/m0/s1
InChIKeyYBXJDQIYWSFHFF-NMLBUPMWSA-N
MW460.76 g/mol
LogP4.65
Rot. Bonds7

About [(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate

[(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate (PubChem CID 10389555) has the molecular formula C22H44O6Si2 and a molecular weight of 460.76 g/mol. Its IUPAC name is [(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate
PubChem CID10389555
Molecular FormulaC22H44O6Si2
Molecular Weight460.76 g/mol
Exact Mass460.27
IUPAC Name[(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O6Si2/c1-16(23)27-18-13-12-17(24)19(14-25-29(8,9)21(2,3)4)28-20(18)15-26-30(10,11)22(5,6)7/h12-13,17-20,24H,14-15H2,1-11H3/t17-,18+,19+,20-/m0/s1
InChIKeyYBXJDQIYWSFHFF-NMLBUPMWSA-N
XLogP4.65
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.76
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,8-diacetyloxy-2,6-octadiene
CID 5468986
Ethyl-(4S,6-octadienoate
CID 5468988
Ethyl (4R*,5R*)-(E)-4-hydroxy-5-(tert-butyldimethylsilyl)oxy-2-hexenoate
CID 11493008
methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate
CID 71567019
ethyl (2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynona-2,8-dienoate
CID 135015588
ethyl (E,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate
CID 135024557
(2R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2H-furan-5-one
CID 135075701
8-(Acetyloxy)-4-((tert-butyl(dimethyl)silyl)oxy)-5-hydroxy-2,6-octadienyl acetate
CID 6367320
Ethyl 5-((tert-butyl(dimethyl)silyl)oxy)-4-hydroxy-2,6-octadienoate
CID 6477519
(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol
CID 11015279
(2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol
CID 100966710
(2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,3-dihydropyran-6-one
CID 10945124

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate?
The IUPAC name of [(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate (CID 10389555) is [(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate.
What is the SMILES notation for [(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate?
The canonical SMILES for [(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate?
The InChIKey is YBXJDQIYWSFHFF-NMLBUPMWSA-N. The full InChI is InChI=1S/C22H44O6Si2/c1-16(23)27-18-13-12-17(24)19(14-25-29(8,9)21(2,3)4)28-20(18)15-26-30(10,11)22(5,6)7/h12-13,17-20,24H,14-15H2,1-11H3/t17-,18+,19+,20-/m0/s1.
What are the key properties of [(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate?
[(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate has a molecular weight of 460.76 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate is sourced from PubChem (CID 10389555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).