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

C14H16O4 — CID 11032260

IUPAC(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=[13C](OC)C(=O)[C@]2(C)[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H16O4/c1-14-8-5-4-7(6-8)9(14)10(15)11(17-2)12(18-3)13(14)16/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+,14+/m1/s1/i12+1
InChIKeyIXWCWIVRHATZNI-ZBNFABBESA-N
MW249.27 g/mol
LogP1.47
Rot. Bonds2

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

(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 11032260) has the molecular formula C14H16O4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID11032260
Molecular FormulaC14H16O4
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=[13C](OC)C(=O)[C@]2(C)[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H16O4/c1-14-8-5-4-7(6-8)9(14)10(15)11(17-2)12(18-3)13(14)16/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+,14+/m1/s1/i12+1
InChIKeyIXWCWIVRHATZNI-ZBNFABBESA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 51003021
(4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 101358444
(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 102515851
(1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
CID 134879453
(1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione
CID 134939417
(1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone
CID 164666349
(2S,8R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodeca-4(6),10-diene-3,7-dione
CID 10219736
(1S,5S,7S,8R,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione
CID 11163271

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 11032260) is (1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is COC1=[13C](OC)C(=O)[C@]2(C)[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is IXWCWIVRHATZNI-ZBNFABBESA-N. The full InChI is InChI=1S/C14H16O4/c1-14-8-5-4-7(6-8)9(14)10(15)11(17-2)12(18-3)13(14)16/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+,14+/m1/s1/i12+1.
What are the key properties of (1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 249.27 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 11032260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).