(1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione

C14H16O3 — CID 15701461

IUPAC(1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione
SMILESCOC1=C(C)CC(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H16O3/c1-7-5-10(15)11-8-3-4-9(6-8)12(11)13(16)14(7)17-2/h3-4,8-9,11-12H,5-6H2,1-2H3/t8-,9+,11+,12+/m0/s1
InChIKeyDOGQVLQFNUCZLN-LUTQBAROSA-N
MW232.28 g/mol
LogP1.89
Rot. Bonds1

About (1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione

(1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione (PubChem CID 15701461) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione.

Molecular Properties

Compound Name(1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione
PubChem CID15701461
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione
SMILESCOC1=C(C)CC(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H16O3/c1-7-5-10(15)11-8-3-4-9(6-8)12(11)13(16)14(7)17-2/h3-4,8-9,11-12H,5-6H2,1-2H3/t8-,9+,11+,12+/m0/s1
InChIKeyDOGQVLQFNUCZLN-LUTQBAROSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 2750836
4-Methoxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 86252818
(1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
CID 11255928
(3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 13284025
(4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 101358444
(2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione
CID 10219736
1,4,4a, 8a-Tetrahydro-6-methoxy-1,4-methanonaphthalene-5,8-dione
CID 13284018
4,5-Dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 14607457
6-Methoxy-3-methyl-1,2,3,3a,7,7a-hexahydroinden-4-one
CID 53974532
4,5-Dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 67670829
4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 70392869
4,5-Dimethoxy-2-methyl-7-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 86718797

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione?
The IUPAC name of (1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione (CID 15701461) is (1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione.
What is the SMILES notation for (1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione?
The canonical SMILES for (1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione is COC1=C(C)CC(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione?
The InChIKey is DOGQVLQFNUCZLN-LUTQBAROSA-N. The full InChI is InChI=1S/C14H16O3/c1-7-5-10(15)11-8-3-4-9(6-8)12(11)13(16)14(7)17-2/h3-4,8-9,11-12H,5-6H2,1-2H3/t8-,9+,11+,12+/m0/s1.
What are the key properties of (1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione?
(1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione has a molecular weight of 232.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8S,9R)-4-methoxy-5-methyltricyclo[7.2.1.02,8]dodeca-4,10-diene-3,7-dione is sourced from PubChem (CID 15701461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).