(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol

C20H42O5Si2 — CID 11015279

IUPAC(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)C=C[C@H]1O
InChIInChI=1S/C20H42O5Si2/c1-19(2,3)26(7,8)23-13-17-15(21)11-12-16(22)18(25-17)14-24-27(9,10)20(4,5)6/h11-12,15-18,21-22H,13-14H2,1-10H3/t15-,16+,17+,18-
InChIKeyNZECSWDVFXGRJU-FZDBZEDMSA-N
MW418.72 g/mol
LogP4.08
Rot. Bonds6

About (2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol

(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol (PubChem CID 11015279) has the molecular formula C20H42O5Si2 and a molecular weight of 418.72 g/mol. Its IUPAC name is (2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol.

Molecular Properties

Compound Name(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol
PubChem CID11015279
Molecular FormulaC20H42O5Si2
Molecular Weight418.72 g/mol
Exact Mass418.26
IUPAC Name(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)C=C[C@H]1O
InChIInChI=1S/C20H42O5Si2/c1-19(2,3)26(7,8)23-13-17-15(21)11-12-16(22)18(25-17)14-24-27(9,10)20(4,5)6/h11-12,15-18,21-22H,13-14H2,1-10H3/t15-,16+,17+,18-
InChIKeyNZECSWDVFXGRJU-FZDBZEDMSA-N
XLogP4.08
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.72
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-ol
CID 11569387
(E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhex-4-en-2-ol
CID 15182176
(1S,4R,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-ol
CID 91998628
(3R,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-trimethylsilyloxyhex-1-en-3-ol
CID 101564704
(2S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyldeca-4,8-diene-2,7-diol
CID 123540959
(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-4-en-1-ol
CID 134865662
(Z,2S,3R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-fluorohex-4-en-1-ol
CID 53474554
[(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate
CID 10389555
(2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol
CID 100966710
(2R,3S)-2-(((tert-Butyldimethylsilyl)oxy)methyl)-3,6-dihydro-2H-pyran-3-ol
CID 10490522
(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]hex-5-ene-1,2-diol
CID 12019916
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
CID 14886216

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol?
The IUPAC name of (2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol (CID 11015279) is (2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol.
What is the SMILES notation for (2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol?
The canonical SMILES for (2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol is CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)C=C[C@H]1O.
What is the InChIKey of (2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol?
The InChIKey is NZECSWDVFXGRJU-FZDBZEDMSA-N. The full InChI is InChI=1S/C20H42O5Si2/c1-19(2,3)26(7,8)23-13-17-15(21)11-12-16(22)18(25-17)14-24-27(9,10)20(4,5)6/h11-12,15-18,21-22H,13-14H2,1-10H3/t15-,16+,17+,18-.
What are the key properties of (2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol?
(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol has a molecular weight of 418.72 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol is sourced from PubChem (CID 11015279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).