(1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol

C15H24O3 — CID 122178939

IUPAC(1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol
SMILESCC(C)=C1C[C@@]23O[C@]1(O)C[C@](C)(O)[C@@H]2CC[C@@H]3C
InChIInChI=1S/C15H24O3/c1-9(2)11-7-14-10(3)5-6-12(14)13(4,16)8-15(11,17)18-14/h10,12,16-17H,5-8H2,1-4H3/t10-,12-,13-,14-,15+/m0/s1
InChIKeyYDGQINXGLKZUCS-MFGQWXODSA-N
MW252.35 g/mol
LogP2.37
Rot. Bonds

About (1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol

(1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol (PubChem CID 122178939) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol.

Molecular Properties

Compound Name(1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol
PubChem CID122178939
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol
SMILESCC(C)=C1C[C@@]23O[C@]1(O)C[C@](C)(O)[C@@H]2CC[C@@H]3C
InChIInChI=1S/C15H24O3/c1-9(2)11-7-14-10(3)5-6-12(14)13(4,16)8-15(11,17)18-14/h10,12,16-17H,5-8H2,1-4H3/t10-,12-,13-,14-,15+/m0/s1
InChIKeyYDGQINXGLKZUCS-MFGQWXODSA-N
XLogP2.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol?
The IUPAC name of (1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol (CID 122178939) is (1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol.
What is the SMILES notation for (1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol?
The canonical SMILES for (1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol is CC(C)=C1C[C@@]23O[C@]1(O)C[C@](C)(O)[C@@H]2CC[C@@H]3C.
What is the InChIKey of (1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol?
The InChIKey is YDGQINXGLKZUCS-MFGQWXODSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)11-7-14-10(3)5-6-12(14)13(4,16)8-15(11,17)18-14/h10,12,16-17H,5-8H2,1-4H3/t10-,12-,13-,14-,15+/m0/s1.
What are the key properties of (1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol?
(1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol has a molecular weight of 252.35 g/mol, XLogP of 2.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol is sourced from PubChem (CID 122178939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).