(1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one

C11H12O2 — CID 102076970

IUPAC(1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one
SMILESC=CC[C@@]12C=C[C@H]3OC(=O)C(C1)C32
InChIInChI=1S/C11H12O2/c1-2-4-11-5-3-8-9(11)7(6-11)10(12)13-8/h2-3,5,7-9H,1,4,6H2/t7?,8-,9?,11-/m1/s1
InChIKeyQNOVSQAFWVAKTR-FOLWWEGKSA-N
MW176.21 g/mol
LogP1.68
Rot. Bonds2

About (1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one

(1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one (PubChem CID 102076970) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one.

Molecular Properties

Compound Name(1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one
PubChem CID102076970
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one
SMILESC=CC[C@@]12C=C[C@H]3OC(=O)C(C1)C32
InChIInChI=1S/C11H12O2/c1-2-4-11-5-3-8-9(11)7(6-11)10(12)13-8/h2-3,5,7-9H,1,4,6H2/t7?,8-,9?,11-/m1/s1
InChIKeyQNOVSQAFWVAKTR-FOLWWEGKSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-carbamoyl-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 86740090
4-methyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22917903
1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 66751359
(1-prop-2-enyl-2-bicyclo[2.2.1]hept-5-enyl) hydrogen carbonate
CID 70350439
4-[4-(3,5-dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22917893
(4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
CID 11970095
3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 86742020
3-methyl-5,5-bis(prop-2-enyl)oxolan-2-one
CID 11182979
2-N,3-N-bis(4-hydroxyphenyl)-1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 67923264
5,5-bis(prop-2-enyl)-1,3-dioxan-2-one
CID 54525893
(1S,2S,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873987
(1S,2R,5S,6R,7R)-3-(4-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11885409

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one?
The IUPAC name of (1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one (CID 102076970) is (1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one.
What is the SMILES notation for (1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one?
The canonical SMILES for (1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one is C=CC[C@@]12C=C[C@H]3OC(=O)C(C1)C32.
What is the InChIKey of (1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one?
The InChIKey is QNOVSQAFWVAKTR-FOLWWEGKSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-4-11-5-3-8-9(11)7(6-11)10(12)13-8/h2-3,5,7-9H,1,4,6H2/t7?,8-,9?,11-/m1/s1.
What are the key properties of (1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one?
(1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one has a molecular weight of 176.21 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R)-1-prop-2-enyl-5-oxatricyclo[4.2.1.03,9]non-7-en-4-one is sourced from PubChem (CID 102076970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).