(1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one

C14H18O2 — CID 10608865

IUPAC(1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC#CC[C@@]1(C)C(=O)[C@@]2(OC)C=C[C@@H]1CC2
InChIInChI=1S/C14H18O2/c1-4-5-8-13(2)11-6-9-14(16-3,10-7-11)12(13)15/h6,9,11H,7-8,10H2,1-3H3/t11-,13-,14-/m1/s1
InChIKeyANWKVDSGANVERH-MRVWCRGKSA-N
MW218.30 g/mol
LogP2.34
Rot. Bonds2

About (1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one

(1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 10608865) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID10608865
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC#CC[C@@]1(C)C(=O)[C@@]2(OC)C=C[C@@H]1CC2
InChIInChI=1S/C14H18O2/c1-4-5-8-13(2)11-6-9-14(16-3,10-7-11)12(13)15/h6,9,11H,7-8,10H2,1-3H3/t11-,13-,14-/m1/s1
InChIKeyANWKVDSGANVERH-MRVWCRGKSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-Methoxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 377227
(6S)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one
CID 101062051
(6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one
CID 101062053
(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
CID 10058817
(1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione
CID 10513739
(1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
CID 10706373
(1S,3S,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 10856313
(1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one
CID 10889786
(1R,2S,6S,7R)-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10911019
(1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10943596
(1R,2S,6S,7R,9R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10988522
(1S,3S,4S)-1-methoxy-3-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 11030999

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one (CID 10608865) is (1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one is CC#CC[C@@]1(C)C(=O)[C@@]2(OC)C=C[C@@H]1CC2.
What is the InChIKey of (1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is ANWKVDSGANVERH-MRVWCRGKSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-5-8-13(2)11-6-9-14(16-3,10-7-11)12(13)15/h6,9,11H,7-8,10H2,1-3H3/t11-,13-,14-/m1/s1.
What are the key properties of (1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
(1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 10608865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).