(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol

C12H18O2 — CID 10867209

IUPAC(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol
SMILESC=C1C(O)[C@@]2(OC)C=C(C)[C@]1(C)CC2
InChIInChI=1S/C12H18O2/c1-8-7-12(14-4)6-5-11(8,3)9(2)10(12)13/h7,10,13H,2,5-6H2,1,3-4H3/t10?,11-,12-/m0/s1
InChIKeyBKMXFWGBPWVILH-RAMGSTBQSA-N
MW194.27 g/mol
LogP2.05
Rot. Bonds1

About (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol

(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 10867209) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

Compound Name(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol
PubChem CID10867209
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol
SMILESC=C1C(O)[C@@]2(OC)C=C(C)[C@]1(C)CC2
InChIInChI=1S/C12H18O2/c1-8-7-12(14-4)6-5-11(8,3)9(2)10(12)13/h7,10,13H,2,5-6H2,1,3-4H3/t10?,11-,12-/m0/s1
InChIKeyBKMXFWGBPWVILH-RAMGSTBQSA-N
XLogP2.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol with MolForge

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Related Compounds

1-methoxy-4-methylbicyclo[2.2.2]oct-5-en-2-ol
CID 130128743
4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one
CID 71399306
(1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol
CID 134875418
2,2-dimethoxy-5-methylidenecyclohexan-1-ol
CID 134940802
5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol
CID 22922327
4-methoxy-2,3-dimethylideneoxan-4-ol
CID 90765534
4,4-dimethyl-2-methylideneoxolan-3-ol
CID 89151704
dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 142765234
1,1-dimethoxy-2-methylidenecyclopropane
CID 15683576
(1R,3Z,5R,8R,9S)-8-methoxy-4,8,11,11-tetramethylbicyclo[7.2.0]undec-3-en-5-ol
CID 15837288
2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 85299248
(1R,4S,5S)-2,2,5,7-tetramethylspiro[1,4-dihydroindene-6,1'-cyclopropane]-1,4,5-triol
CID 127038341

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol?
The IUPAC name of (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol (CID 10867209) is (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol.
What is the SMILES notation for (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol?
The canonical SMILES for (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol is C=C1C(O)[C@@]2(OC)C=C(C)[C@]1(C)CC2.
What is the InChIKey of (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol?
The InChIKey is BKMXFWGBPWVILH-RAMGSTBQSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-7-12(14-4)6-5-11(8,3)9(2)10(12)13/h7,10,13H,2,5-6H2,1,3-4H3/t10?,11-,12-/m0/s1.
What are the key properties of (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol?
(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 194.27 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 10867209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).