(1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one

C14H22O3 — CID 24808751

IUPAC(1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one
SMILESCOC(C)(C)[C@@H]1CC[C@]2(C)C=C(O)C(=O)[C@H]1C2
InChIInChI=1S/C14H22O3/c1-13(2,17-4)10-5-6-14(3)7-9(10)12(16)11(15)8-14/h8-10,15H,5-7H2,1-4H3/t9-,10+,14-/m0/s1
InChIKeyHITGKHIGGULXDL-RBZYPMLTSA-N
MW238.33 g/mol
LogP2.86
Rot. Bonds2

About (1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one

(1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one (PubChem CID 24808751) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one
PubChem CID24808751
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one
SMILESCOC(C)(C)[C@@H]1CC[C@]2(C)C=C(O)C(=O)[C@H]1C2
InChIInChI=1S/C14H22O3/c1-13(2,17-4)10-5-6-14(3)7-9(10)12(16)11(15)8-14/h8-10,15H,5-7H2,1-4H3/t9-,10+,14-/m0/s1
InChIKeyHITGKHIGGULXDL-RBZYPMLTSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one?
The IUPAC name of (1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one (CID 24808751) is (1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one.
What is the SMILES notation for (1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one?
The canonical SMILES for (1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one is COC(C)(C)[C@@H]1CC[C@]2(C)C=C(O)C(=O)[C@H]1C2.
What is the InChIKey of (1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one?
The InChIKey is HITGKHIGGULXDL-RBZYPMLTSA-N. The full InChI is InChI=1S/C14H22O3/c1-13(2,17-4)10-5-6-14(3)7-9(10)12(16)11(15)8-14/h8-10,15H,5-7H2,1-4H3/t9-,10+,14-/m0/s1.
What are the key properties of (1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one?
(1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one is sourced from PubChem (CID 24808751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).