(1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione

C13H22O5Si — CID 71010836

IUPAC(1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione
SMILESCC(C)(C[C@@H]1C[C@]2(O)C[C@@H](OC2=O)C1=O)[Si](C)(C)O
InChIInChI=1S/C13H22O5Si/c1-12(2,19(3,4)17)5-8-6-13(16)7-9(10(8)14)18-11(13)15/h8-9,16-17H,5-7H2,1-4H3/t8-,9-,13+/m1/s1
InChIKeyJMRIUKMXUOXCMI-KKFJDGPESA-N
MW286.40 g/mol
LogP0.99
Rot. Bonds3

About (1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione

(1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione (PubChem CID 71010836) has the molecular formula C13H22O5Si and a molecular weight of 286.40 g/mol. Its IUPAC name is (1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione.

Molecular Properties

Compound Name(1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione
PubChem CID71010836
Molecular FormulaC13H22O5Si
Molecular Weight286.40 g/mol
Exact Mass286.12
IUPAC Name(1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione
SMILESCC(C)(C[C@@H]1C[C@]2(O)C[C@@H](OC2=O)C1=O)[Si](C)(C)O
InChIInChI=1S/C13H22O5Si/c1-12(2,19(3,4)17)5-8-6-13(16)7-9(10(8)14)18-11(13)15/h8-9,16-17H,5-7H2,1-4H3/t8-,9-,13+/m1/s1
InChIKeyJMRIUKMXUOXCMI-KKFJDGPESA-N
XLogP0.99
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione?
The IUPAC name of (1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione (CID 71010836) is (1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione.
What is the SMILES notation for (1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione?
The canonical SMILES for (1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione is CC(C)(C[C@@H]1C[C@]2(O)C[C@@H](OC2=O)C1=O)[Si](C)(C)O.
What is the InChIKey of (1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione?
The InChIKey is JMRIUKMXUOXCMI-KKFJDGPESA-N. The full InChI is InChI=1S/C13H22O5Si/c1-12(2,19(3,4)17)5-8-6-13(16)7-9(10(8)14)18-11(13)15/h8-9,16-17H,5-7H2,1-4H3/t8-,9-,13+/m1/s1.
What are the key properties of (1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione?
(1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione has a molecular weight of 286.40 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione is sourced from PubChem (CID 71010836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).