(3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol

C11H22O2 — CID 167642620

IUPAC(3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol
SMILESCC1O[C@@H](C(C)(C)C)[C@@H](C)C[C@H]1O
InChIInChI=1S/C11H22O2/c1-7-6-9(12)8(2)13-10(7)11(3,4)5/h7-10,12H,6H2,1-5H3/t7-,8?,9+,10+/m0/s1
InChIKeyNLZXQNXDGQOKER-NKSXPTFNSA-N
MW186.29 g/mol
LogP2.21
Rot. Bonds

About (3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol

(3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol (PubChem CID 167642620) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is (3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol.

Molecular Properties

Compound Name(3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol
PubChem CID167642620
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name(3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol
SMILESCC1O[C@@H](C(C)(C)C)[C@@H](C)C[C@H]1O
InChIInChI=1S/C11H22O2/c1-7-6-9(12)8(2)13-10(7)11(3,4)5/h7-10,12H,6H2,1-5H3/t7-,8?,9+,10+/m0/s1
InChIKeyNLZXQNXDGQOKER-NKSXPTFNSA-N
XLogP2.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S,5R)-2-tert-butyl-6-methyloxane-3,5-diol
CID 164829805
(2S,3R,5R)-2-tert-butyl-6-methyloxane-3,4,5-triol
CID 58716381
2-tert-butyl-6-methyloxane-3,4-diol
CID 20758663
2-tert-butyl-4,6-dimethyloxane-3,5-diol
CID 59892631
6-tert-butyloxane-2,4,5-triol
CID 91219184
6-but-3-ynyl-2,5-dimethyloxan-3-ol
CID 85427471
1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane
CID 157284508
2-tert-butyl-6-(fluoromethyl)oxane-3,4-diol
CID 20758656
4,5-dimethylcyclohexane-1,2-diol
CID 13429582
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812
5-tert-butyl-2,3-dimethylcyclohexan-1-ol
CID 58534407
2-tert-butyl-3,4,5,6-tetramethyloxane
CID 20707638

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol?
The IUPAC name of (3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol (CID 167642620) is (3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol.
What is the SMILES notation for (3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol?
The canonical SMILES for (3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol is CC1O[C@@H](C(C)(C)C)[C@@H](C)C[C@H]1O.
What is the InChIKey of (3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol?
The InChIKey is NLZXQNXDGQOKER-NKSXPTFNSA-N. The full InChI is InChI=1S/C11H22O2/c1-7-6-9(12)8(2)13-10(7)11(3,4)5/h7-10,12H,6H2,1-5H3/t7-,8?,9+,10+/m0/s1.
What are the key properties of (3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol?
(3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol has a molecular weight of 186.29 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol is sourced from PubChem (CID 167642620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).