(1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one

C17H22O2 — CID 10706373

IUPAC(1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
SMILESCC#CC[C@@]1(C)C(=O)[C@@]2(OC)C=C3CCC[C@]31CC2
InChIInChI=1S/C17H22O2/c1-4-5-8-15(2)14(18)17(19-3)11-10-16(15)9-6-7-13(16)12-17/h12H,6-11H2,1-3H3/t15-,16-,17-/m0/s1
InChIKeyDZEHLVCBCSUTID-ULQDDVLXSA-N
MW258.36 g/mol
LogP3.26
Rot. Bonds2

About (1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one

(1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one (PubChem CID 10706373) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one.

Molecular Properties

Compound Name(1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
PubChem CID10706373
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
SMILESCC#CC[C@@]1(C)C(=O)[C@@]2(OC)C=C3CCC[C@]31CC2
InChIInChI=1S/C17H22O2/c1-4-5-8-15(2)14(18)17(19-3)11-10-16(15)9-6-7-13(16)12-17/h12H,6-11H2,1-3H3/t15-,16-,17-/m0/s1
InChIKeyDZEHLVCBCSUTID-ULQDDVLXSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.26
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'}

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Launch Full Analysis

Related Compounds

1-Methoxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 377227
7-Methoxytricyclo[5.2.2.01,5]undec-5-en-8-one
CID 14270735
(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
CID 10058817
(1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10608865
(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
(1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 11053897
(1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 11074981

Frequently Asked Questions

What is the IUPAC name of (1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one?
The IUPAC name of (1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one (CID 10706373) is (1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one.
What is the SMILES notation for (1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one?
The canonical SMILES for (1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one is CC#CC[C@@]1(C)C(=O)[C@@]2(OC)C=C3CCC[C@]31CC2.
What is the InChIKey of (1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one?
The InChIKey is DZEHLVCBCSUTID-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-5-8-15(2)14(18)17(19-3)11-10-16(15)9-6-7-13(16)12-17/h12H,6-11H2,1-3H3/t15-,16-,17-/m0/s1.
What are the key properties of (1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one?
(1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one has a molecular weight of 258.36 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one is sourced from PubChem (CID 10706373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).