(1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol

C10H16O3 — CID 139124142

IUPAC(1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol
SMILESC[C@]12CO[C@]3(C)[C@@H](O)C[C@H]1C[C@]23O
InChIInChI=1S/C10H16O3/c1-8-5-13-9(2)7(11)3-6(8)4-10(8,9)12/h6-7,11-12H,3-5H2,1-2H3/t6-,7-,8-,9+,10-/m0/s1
InChIKeyXULDWFRENOPZOM-WLRJLXCNSA-N
MW184.23 g/mol
LogP0.30
Rot. Bonds

About (1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol

(1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol (PubChem CID 139124142) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol.

Molecular Properties

Compound Name(1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol
PubChem CID139124142
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol
SMILESC[C@]12CO[C@]3(C)[C@@H](O)C[C@H]1C[C@]23O
InChIInChI=1S/C10H16O3/c1-8-5-13-9(2)7(11)3-6(8)4-10(8,9)12/h6-7,11-12H,3-5H2,1-2H3/t6-,7-,8-,9+,10-/m0/s1
InChIKeyXULDWFRENOPZOM-WLRJLXCNSA-N
XLogP0.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol?
The IUPAC name of (1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol (CID 139124142) is (1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol.
What is the SMILES notation for (1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol?
The canonical SMILES for (1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol is C[C@]12CO[C@]3(C)[C@@H](O)C[C@H]1C[C@]23O.
What is the InChIKey of (1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol?
The InChIKey is XULDWFRENOPZOM-WLRJLXCNSA-N. The full InChI is InChI=1S/C10H16O3/c1-8-5-13-9(2)7(11)3-6(8)4-10(8,9)12/h6-7,11-12H,3-5H2,1-2H3/t6-,7-,8-,9+,10-/m0/s1.
What are the key properties of (1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol?
(1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol has a molecular weight of 184.23 g/mol, XLogP of 0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol is sourced from PubChem (CID 139124142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).