(1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one

C12H16O2 — CID 134987492

IUPAC(1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESCO[C@@H]1CCC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H16O2/c1-14-10-5-4-9(13)11-7-2-3-8(6-7)12(10)11/h2-3,7-8,10-12H,4-6H2,1H3/t7-,8+,10-,11+,12-/m1/s1
InChIKeyKPUQTYPXGZOAFK-QRIQYOGLSA-N
MW192.26 g/mol
LogP1.80
Rot. Bonds1

About (1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one

(1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one (PubChem CID 134987492) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one
PubChem CID134987492
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESCO[C@@H]1CCC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H16O2/c1-14-10-5-4-9(13)11-7-2-3-8(6-7)12(10)11/h2-3,7-8,10-12H,4-6H2,1H3/t7-,8+,10-,11+,12-/m1/s1
InChIKeyKPUQTYPXGZOAFK-QRIQYOGLSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6S,7R,8R)-6-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 162661405
(1R,2S,6S,7R,8S)-6-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 11805300
6-Hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 72784755
(1S,2R,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10859313
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10967785
(1S,2R,6R,7S,8R)-6-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 11019417
(1S,6R,8R)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 100920341
(1R,2S,6R,7R,8S)-6-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 131004253
(6S)-6-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 134973798
[(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate
CID 139054014
Menthyl bicyclo[2.2.1]hept-2-en-5-carboxylate
CID 12709227
Tricyclo[7.4.0.0(3,8)]tridec-12-en-2-one, 5,6-epoxy-4-methyl-
CID 556713

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one?
The IUPAC name of (1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one (CID 134987492) is (1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one.
What is the SMILES notation for (1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one?
The canonical SMILES for (1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one is CO[C@@H]1CCC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one?
The InChIKey is KPUQTYPXGZOAFK-QRIQYOGLSA-N. The full InChI is InChI=1S/C12H16O2/c1-14-10-5-4-9(13)11-7-2-3-8(6-7)12(10)11/h2-3,7-8,10-12H,4-6H2,1H3/t7-,8+,10-,11+,12-/m1/s1.
What are the key properties of (1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one?
(1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one has a molecular weight of 192.26 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R)-6-methoxytricyclo[6.2.1.02,7]undec-9-en-3-one is sourced from PubChem (CID 134987492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).