(1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one

C14H18O3 — CID 100915080

IUPAC(1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
SMILESCOC1(OC)C(=O)C=C(C)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H18O3/c1-8-6-11(15)14(16-2,17-3)13-10-5-4-9(7-10)12(8)13/h4-6,9-10,12-13H,7H2,1-3H3/t9-,10+,12-,13+/m0/s1
InChIKeyMCEOBAVXBPMADA-JULQROHOSA-N
MW234.29 g/mol
LogP1.94
Rot. Bonds2

About (1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one

(1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one (PubChem CID 100915080) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one.

Molecular Properties

Compound Name(1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
PubChem CID100915080
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
SMILESCOC1(OC)C(=O)C=C(C)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H18O3/c1-8-6-11(15)14(16-2,17-3)13-10-5-4-9(7-10)12(8)13/h4-6,9-10,12-13H,7H2,1-3H3/t9-,10+,12-,13+/m0/s1
InChIKeyMCEOBAVXBPMADA-JULQROHOSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Ethyl (1s,4r)-2-(7,7-dimethyl-4-vinylbicyclo-[2.2.1]hept-2-en-2-yl)-2-oxoacetate
CID 12989625
1,4,4a, 8a-Tetrahydro-6-methoxy-1,4-methanonaphthalene-5,8-dione
CID 13284018
4,5-Dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 67670829
(1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11415821
6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one
CID 14386767
Ethyl 2-(4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2-oxoacetate
CID 21573615
(1R,2S,7R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 21582479
1,4-Methanonaphthalene-5,6-dione, 1,4,4a,8a-tetrahydro-7-methoxy-(8CI)
CID 45092971
methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate
CID 100915074
(1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
CID 100915077
(1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
CID 100915078
(1S,2R,7S,8R)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 102513072

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The IUPAC name of (1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one (CID 100915080) is (1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one.
What is the SMILES notation for (1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The canonical SMILES for (1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one is COC1(OC)C(=O)C=C(C)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The InChIKey is MCEOBAVXBPMADA-JULQROHOSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-6-11(15)14(16-2,17-3)13-10-5-4-9(7-10)12(8)13/h4-6,9-10,12-13H,7H2,1-3H3/t9-,10+,12-,13+/m0/s1.
What are the key properties of (1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
(1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one has a molecular weight of 234.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one is sourced from PubChem (CID 100915080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).