(1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one

C13H16O4 — CID 101360976

IUPAC(1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
SMILESCOC1(OC)C2=C(C)C(=O)C[C@@H]2[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H16O4/c1-7-9(14)6-8-10-4-5-11(17-10)13(15-2,16-3)12(7)8/h4-5,8,10-11H,6H2,1-3H3/t8-,10+,11-/m1/s1
InChIKeyKWIDGDAFXNEADC-DVVUODLYSA-N
MW236.27 g/mol
LogP1.22
Rot. Bonds2

About (1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one

(1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one (PubChem CID 101360976) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one.

Molecular Properties

Compound Name(1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
PubChem CID101360976
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
SMILESCOC1(OC)C2=C(C)C(=O)C[C@@H]2[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H16O4/c1-7-9(14)6-8-10-4-5-11(17-10)13(15-2,16-3)12(7)8/h4-5,8,10-11H,6H2,1-3H3/t8-,10+,11-/m1/s1
InChIKeyKWIDGDAFXNEADC-DVVUODLYSA-N
XLogP1.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate
CID 102353128
[(4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate
CID 134840453
[(4S,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate
CID 134840497
(1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887701
(1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one
CID 10923001
(1R,4S,5S)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12111047
(1R,9R)-8,16-dioxatetracyclo[7.7.0.02,6.010,14]hexadeca-2,10-diene-4,12-dione
CID 101411907
(4aS,9aS)-5-butyl-4a,9a-dimethoxy-2,3,8,9-tetrahydrocyclohepta[b][1,4]dioxin-7-one
CID 101637254
(4aR,9aR)-5-butyl-4a,9a-dimethoxy-2,3,8,9-tetrahydrocyclohepta[b][1,4]dioxin-7-one
CID 101637255
[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate
CID 102353107
[(3S,4R,4aR)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxane]-4-yl] acetate
CID 102353108
[(3S,4S,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate
CID 102353121

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one?
The IUPAC name of (1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one (CID 101360976) is (1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one.
What is the SMILES notation for (1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one?
The canonical SMILES for (1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one is COC1(OC)C2=C(C)C(=O)C[C@@H]2[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one?
The InChIKey is KWIDGDAFXNEADC-DVVUODLYSA-N. The full InChI is InChI=1S/C13H16O4/c1-7-9(14)6-8-10-4-5-11(17-10)13(15-2,16-3)12(7)8/h4-5,8,10-11H,6H2,1-3H3/t8-,10+,11-/m1/s1.
What are the key properties of (1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one?
(1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one has a molecular weight of 236.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one is sourced from PubChem (CID 101360976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).