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

C13H16O3 — CID 10262902

IUPAC(1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESCOCO[C@H]1C=CC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H16O3/c1-15-7-16-11-5-4-10(14)12-8-2-3-9(6-8)13(11)12/h2-5,8-9,11-13H,6-7H2,1H3/t8-,9+,11-,12+,13-/m0/s1
InChIKeyGUIKCVLJIUVYQA-SNCMFLLNSA-N
MW220.27 g/mol
LogP1.55
Rot. Bonds3

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

(1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (PubChem CID 10262902) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
PubChem CID10262902
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESCOCO[C@H]1C=CC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H16O3/c1-15-7-16-11-5-4-10(14)12-8-2-3-9(6-8)13(11)12/h2-5,8-9,11-13H,6-7H2,1H3/t8-,9+,11-,12+,13-/m0/s1
InChIKeyGUIKCVLJIUVYQA-SNCMFLLNSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.55
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

(1S,4S,6aS)-4-(methoxymethoxy)-1-[(E)-prop-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 12113332
(1'S,2'R,7'S,8'R)-4'-iodospiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 24851315
(2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one
CID 134960747
(1S,2R,6R,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 154720340
(4R)-4-(methoxymethoxymethyl)-4-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]cyclopent-2-en-1-one
CID 11462310
(1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 53342925
(1'R,2'S,7'S,8'S)-4'-iodospiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 163456935
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 163679039
[(1R,3R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 10987732
[(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 11378972
(1'R,2'S,7'R,8'S)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 15448600
1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one
CID 16726705

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The IUPAC name of (1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (CID 10262902) is (1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.
What is the SMILES notation for (1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The canonical SMILES for (1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is COCO[C@H]1C=CC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The InChIKey is GUIKCVLJIUVYQA-SNCMFLLNSA-N. The full InChI is InChI=1S/C13H16O3/c1-15-7-16-11-5-4-10(14)12-8-2-3-9(6-8)13(11)12/h2-5,8-9,11-13H,6-7H2,1H3/t8-,9+,11-,12+,13-/m0/s1.
What are the key properties of (1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
(1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is sourced from PubChem (CID 10262902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).