(1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one

C10H16O3 — CID 101184302

IUPAC(1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one
SMILESC[C@@H]1[C@@H](O)[C@]2(C)CCC(=O)[C@@]1(C)O2
InChIInChI=1S/C10H16O3/c1-6-8(12)9(2)5-4-7(11)10(6,3)13-9/h6,8,12H,4-5H2,1-3H3/t6-,8-,9+,10+/m1/s1
InChIKeyKZMQCGDDUHVIQM-PRQTWWFRSA-N
MW184.23 g/mol
LogP0.89
Rot. Bonds

About (1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one

(1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one (PubChem CID 101184302) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one
PubChem CID101184302
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one
SMILESC[C@@H]1[C@@H](O)[C@]2(C)CCC(=O)[C@@]1(C)O2
InChIInChI=1S/C10H16O3/c1-6-8(12)9(2)5-4-7(11)10(6,3)13-9/h6,8,12H,4-5H2,1-3H3/t6-,8-,9+,10+/m1/s1
InChIKeyKZMQCGDDUHVIQM-PRQTWWFRSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one with MolForge

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Related Compounds

(1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one
CID 101436876
1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone
CID 134872792
1-(5-Hydroxy-3,4,6-trimethyloxan-2-yl)ethanone
CID 20677804
1-(6-Ethyl-4,5-dihydroxy-3-methyloxan-2-yl)ethanone
CID 58201918
1-[(3R,4R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone
CID 59068310
1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone
CID 59138394
1-[(3R)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone
CID 59879683
1-[(3R,5S)-3,4,5-trihydroxy-3,4,5,6,6-pentamethyloxan-2-yl]ethanone
CID 60073537
6,7-Dihydroxy-1,5-dimethyl-8-oxa-bicyclo[3.2.1]octan-3-one
CID 68732637
1-(3,4-Dihydroxy-2,6-dimethyl-6-propan-2-yloxan-3-yl)ethanone
CID 89629742
(1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one
CID 130360569
(1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one
CID 130360946

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one (CID 101184302) is (1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one is C[C@@H]1[C@@H](O)[C@]2(C)CCC(=O)[C@@]1(C)O2.
What is the InChIKey of (1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is KZMQCGDDUHVIQM-PRQTWWFRSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-8(12)9(2)5-4-7(11)10(6,3)13-9/h6,8,12H,4-5H2,1-3H3/t6-,8-,9+,10+/m1/s1.
What are the key properties of (1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one?
(1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 184.23 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R)-6-hydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 101184302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).