(1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one

C12H18O3 — CID 23651048

IUPAC(1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@@H]1C(=O)[C@@H]2C=C(C)[C@H]1[C@H](CO)[C@H]2C
InChIInChI=1S/C12H18O3/c1-6-4-8-7(2)9(5-13)10(6)12(15-3)11(8)14/h4,7-10,12-13H,5H2,1-3H3/t7-,8+,9+,10-,12-/m0/s1
InChIKeyQHYAWFSGDNECOR-PPRSSJNSSA-N
MW210.27 g/mol
LogP1.02
Rot. Bonds2

About (1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one

(1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 23651048) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID23651048
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@@H]1C(=O)[C@@H]2C=C(C)[C@H]1[C@H](CO)[C@H]2C
InChIInChI=1S/C12H18O3/c1-6-4-8-7(2)9(5-13)10(6)12(15-3)11(8)14/h4,7-10,12-13H,5H2,1-3H3/t7-,8+,9+,10-,12-/m0/s1
InChIKeyQHYAWFSGDNECOR-PPRSSJNSSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one with MolForge

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Related Compounds

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(4aS,5R,6S,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
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(1S,3R,4R,7R)-3-hydroxy-3-methyl-7-(6-methylhepta-1,5-dien-2-yl)-6-propan-2-ylbicyclo[2.2.2]oct-5-en-2-one
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CID 25156380
(2R,4aR,4bS,6S,7S,10aR)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,8,10,10a-octahydrophenanthren-3-one
CID 25156381

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one (CID 23651048) is (1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one is CO[C@@H]1C(=O)[C@@H]2C=C(C)[C@H]1[C@H](CO)[C@H]2C.
What is the InChIKey of (1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is QHYAWFSGDNECOR-PPRSSJNSSA-N. The full InChI is InChI=1S/C12H18O3/c1-6-4-8-7(2)9(5-13)10(6)12(15-3)11(8)14/h4,7-10,12-13H,5H2,1-3H3/t7-,8+,9+,10-,12-/m0/s1.
What are the key properties of (1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one?
(1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 23651048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).