(3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one

C10H18O3 — CID 14780946

IUPAC(3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one
SMILESC[C@H]1C(=O)O[C@H](C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C10H18O3/c1-6-7(11)5-8(10(2,3)4)13-9(6)12/h6-8,11H,5H2,1-4H3/t6-,7+,8+/m1/s1
InChIKeySNEBJSGHVJEGQQ-CSMHCCOUSA-N
MW186.25 g/mol
LogP1.35
Rot. Bonds

About (3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one

(3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one (PubChem CID 14780946) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one.

Molecular Properties

Compound Name(3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one
PubChem CID14780946
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one
SMILESC[C@H]1C(=O)O[C@H](C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C10H18O3/c1-6-7(11)5-8(10(2,3)4)13-9(6)12/h6-8,11H,5H2,1-4H3/t6-,7+,8+/m1/s1
InChIKeySNEBJSGHVJEGQQ-CSMHCCOUSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-3-hydroxyoxolan-2-one
CID 130128807
(3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one
CID 118048937
(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one
CID 91061020
(3R,4S)-4-tert-butyl-3-methyloxetan-2-one
CID 13024582
4-tert-butyl-3-methyloxetan-2-one
CID 13024580
(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489
(3R,4S,14S)-4-hydroxy-3,14-dimethyl-oxacyclotetradecan-2-one
CID 10467617
2-(4-hydroxy-5-oxooxolan-2-yl)-2-methylpropanal
CID 76517354
4-hydroxy-3-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 85303556
(3R,4S)-4-hydroxy-3-methyloxan-2-one
CID 10654248
(3R,5R)-3-methyl-5-(trifluoromethyl)oxolan-2-one
CID 131863830
(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one?
The IUPAC name of (3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one (CID 14780946) is (3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one.
What is the SMILES notation for (3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one?
The canonical SMILES for (3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one is C[C@H]1C(=O)O[C@H](C(C)(C)C)C[C@@H]1O.
What is the InChIKey of (3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one?
The InChIKey is SNEBJSGHVJEGQQ-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-7(11)5-8(10(2,3)4)13-9(6)12/h6-8,11H,5H2,1-4H3/t6-,7+,8+/m1/s1.
What are the key properties of (3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one?
(3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-6-tert-butyl-4-hydroxy-3-methyloxan-2-one is sourced from PubChem (CID 14780946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).