(6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol

C22H44O4Si — CID 59026954

IUPAC(6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol
SMILESC[C@@H](CCC(O)C(C)(C)O)C[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H44O4Si/c1-17(12-13-20(23)22(5,6)24)16-19-11-9-10-18(26-19)14-15-25-27(7,8)21(2,3)4/h9-10,17-20,23-24H,11-16H2,1-8H3/t17-,18-,19-,20?/m0/s1
InChIKeyRTUVAXXCBVQOHY-TWQWKPIESA-N
MW400.68 g/mol
LogP5.05
Rot. Bonds10

About (6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol

(6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol (PubChem CID 59026954) has the molecular formula C22H44O4Si and a molecular weight of 400.68 g/mol. Its IUPAC name is (6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol.

Molecular Properties

Compound Name(6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol
PubChem CID59026954
Molecular FormulaC22H44O4Si
Molecular Weight400.68 g/mol
Exact Mass400.30
IUPAC Name(6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol
SMILESC[C@@H](CCC(O)C(C)(C)O)C[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H44O4Si/c1-17(12-13-20(23)22(5,6)24)16-19-11-9-10-18(26-19)14-15-25-27(7,8)21(2,3)4/h9-10,17-20,23-24H,11-16H2,1-8H3/t17-,18-,19-,20?/m0/s1
InChIKeyRTUVAXXCBVQOHY-TWQWKPIESA-N
XLogP5.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 55.05
H-Bond Donors ≤ 52
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 (6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol?
The IUPAC name of (6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol (CID 59026954) is (6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol.
What is the SMILES notation for (6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol?
The canonical SMILES for (6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol is C[C@@H](CCC(O)C(C)(C)O)C[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol?
The InChIKey is RTUVAXXCBVQOHY-TWQWKPIESA-N. The full InChI is InChI=1S/C22H44O4Si/c1-17(12-13-20(23)22(5,6)24)16-19-11-9-10-18(26-19)14-15-25-27(7,8)21(2,3)4/h9-10,17-20,23-24H,11-16H2,1-8H3/t17-,18-,19-,20?/m0/s1.
What are the key properties of (6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol?
(6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol has a molecular weight of 400.68 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2,6-dimethylheptane-2,3-diol is sourced from PubChem (CID 59026954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).