(1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one

C10H16O5 — CID 59991343

IUPAC(1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)[C@@H]1O[C@H]2C(=O)O[C@H](C2O)[C@H]1O
InChIInChI=1S/C10H16O5/c1-10(2,3)8-5(12)6-4(11)7(14-8)9(13)15-6/h4-8,11-12H,1-3H3/t4?,5-,6-,7-,8-/m1/s1
InChIKeyQYODTEQRVDANHU-NMBMWNOXSA-N
MW216.23 g/mol
LogP-0.55
Rot. Bonds

About (1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one

(1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one (PubChem CID 59991343) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one
PubChem CID59991343
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)[C@@H]1O[C@H]2C(=O)O[C@H](C2O)[C@H]1O
InChIInChI=1S/C10H16O5/c1-10(2,3)8-5(12)6-4(11)7(14-8)9(13)15-6/h4-8,11-12H,1-3H3/t4?,5-,6-,7-,8-/m1/s1
InChIKeyQYODTEQRVDANHU-NMBMWNOXSA-N
XLogP-0.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one with MolForge

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Related Compounds

(3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one
CID 163139753
(5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione
CID 56623577
2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
CID 66748198
Mannosylglyceric acid
CID 118611028
Rhamnosyl-beta-hydroxydecanoyl-beta-hydroxydecanoic acid
CID 129853172
Glucoselactic acid
CID 141001139
1-[(3S,4S,5S,6R)-2-fluoro-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-dimethylpropan-1-one
CID 67466196
methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate
CID 23631143
(2S,3R)-2,3,4-trihydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid
CID 90943270
(2R)-2,3-dihydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
CID 91190747
dimethyl (2R,6S)-5-hydroxyoxepane-2,6-dicarboxylate
CID 101417171
beta-d-Galactosyl-l-lactic acid ethyl ester
CID 129854909

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one (CID 59991343) is (1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one is CC(C)(C)[C@@H]1O[C@H]2C(=O)O[C@H](C2O)[C@H]1O.
What is the InChIKey of (1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one?
The InChIKey is QYODTEQRVDANHU-NMBMWNOXSA-N. The full InChI is InChI=1S/C10H16O5/c1-10(2,3)8-5(12)6-4(11)7(14-8)9(13)15-6/h4-8,11-12H,1-3H3/t4?,5-,6-,7-,8-/m1/s1.
What are the key properties of (1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one?
(1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one has a molecular weight of 216.23 g/mol, XLogP of -0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 59991343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).