(1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one

C12H18O4 — CID 11790897

IUPAC(1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one
SMILESC[C@@]1(O)[C@H](O)[C@@H]2CCC[C@@]23CC(=O)O[C@@H]1C3
InChIInChI=1S/C12H18O4/c1-11(15)8-5-12(6-9(13)16-8)4-2-3-7(12)10(11)14/h7-8,10,14-15H,2-6H2,1H3/t7-,8+,10+,11-,12+/m0/s1
InChIKeyACJGBBRLULGZTD-YHPICNKRSA-N
MW226.27 g/mol
LogP0.60
Rot. Bonds

About (1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one

(1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one (PubChem CID 11790897) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one.

Molecular Properties

Compound Name(1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one
PubChem CID11790897
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one
SMILESC[C@@]1(O)[C@H](O)[C@@H]2CCC[C@@]23CC(=O)O[C@@H]1C3
InChIInChI=1S/C12H18O4/c1-11(15)8-5-12(6-9(13)16-8)4-2-3-7(12)10(11)14/h7-8,10,14-15H,2-6H2,1H3/t7-,8+,10+,11-,12+/m0/s1
InChIKeyACJGBBRLULGZTD-YHPICNKRSA-N
XLogP0.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one?
The IUPAC name of (1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one (CID 11790897) is (1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one.
What is the SMILES notation for (1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one?
The canonical SMILES for (1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one is C[C@@]1(O)[C@H](O)[C@@H]2CCC[C@@]23CC(=O)O[C@@H]1C3.
What is the InChIKey of (1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one?
The InChIKey is ACJGBBRLULGZTD-YHPICNKRSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(15)8-5-12(6-9(13)16-8)4-2-3-7(12)10(11)14/h7-8,10,14-15H,2-6H2,1H3/t7-,8+,10+,11-,12+/m0/s1.
What are the key properties of (1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one?
(1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one has a molecular weight of 226.27 g/mol, XLogP of 0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7R,8R)-6,7-dihydroxy-7-methyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one is sourced from PubChem (CID 11790897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).