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

C13H24O5Si — CID 71010837

IUPAC(1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C[C@@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1O)[Si](C)(C)O
InChIInChI=1S/C13H24O5Si/c1-12(2,19(3,4)17)5-8-6-13(16)7-9(10(8)14)18-11(13)15/h8-10,14,16-17H,5-7H2,1-4H3/t8-,9-,10-,13+/m1/s1
InChIKeyVMGNPQWTSRQZFB-PRFIWBCESA-N
MW288.42 g/mol
LogP0.78
Rot. Bonds3

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

(1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 71010837) has the molecular formula C13H24O5Si and a molecular weight of 288.42 g/mol. Its IUPAC name is (1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID71010837
Molecular FormulaC13H24O5Si
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name(1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C[C@@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1O)[Si](C)(C)O
InChIInChI=1S/C13H24O5Si/c1-12(2,19(3,4)17)5-8-6-13(16)7-9(10(8)14)18-11(13)15/h8-10,14,16-17H,5-7H2,1-4H3/t8-,9-,10-,13+/m1/s1
InChIKeyVMGNPQWTSRQZFB-PRFIWBCESA-N
XLogP0.78
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 50.78
H-Bond Donors ≤ 53
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,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one (CID 71010837) is (1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one is CC(C)(C[C@@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1O)[Si](C)(C)O.
What is the InChIKey of (1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is VMGNPQWTSRQZFB-PRFIWBCESA-N. The full InChI is InChI=1S/C13H24O5Si/c1-12(2,19(3,4)17)5-8-6-13(16)7-9(10(8)14)18-11(13)15/h8-10,14,16-17H,5-7H2,1-4H3/t8-,9-,10-,13+/m1/s1.
What are the key properties of (1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one?
(1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 288.42 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 71010837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).