3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane

C10H12O2 — CID 163985504

IUPAC3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane
SMILESC1C2CC3(O2)C1C1CC3C2OC12
InChIInChI=1S/C10H12O2/c1-4-3-10(12-4)6(1)5-2-7(10)9-8(5)11-9/h4-9H,1-3H2
InChIKeyTVYHTQNGVKWTAB-UHFFFAOYSA-N
MW164.20 g/mol
LogP0.95
Rot. Bonds

About 3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane

3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane (PubChem CID 163985504) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane.

Molecular Properties

Compound Name3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane
PubChem CID163985504
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane
SMILESC1C2CC3(O2)C1C1CC3C2OC12
InChIInChI=1S/C10H12O2/c1-4-3-10(12-4)6(1)5-2-7(10)9-8(5)11-9/h4-9H,1-3H2
InChIKeyTVYHTQNGVKWTAB-UHFFFAOYSA-N
XLogP0.95
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-(2-oxatricyclo[2.2.1.11,3]octan-6-yl)-3-oxatricyclo[3.2.1.02,4]octane
CID 138573615
(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile
CID 99733172
3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane
CID 45120374
6,7-dimethoxy-3-oxatricyclo[3.2.1.02,4]octane
CID 22123812
(1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 90470844
(1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile
CID 98572892
6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 130003825
(1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane
CID 135048244
(1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene
CID 124918226
(1R,2R,3R,4R,6R,7S,8R,9S,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 6976892
(3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane
CID 98544246
(1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 124763737

Frequently Asked Questions

What is the IUPAC name of 3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane?
The IUPAC name of 3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane (CID 163985504) is 3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane.
What is the SMILES notation for 3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane?
The canonical SMILES for 3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane is C1C2CC3(O2)C1C1CC3C2OC12.
What is the InChIKey of 3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane?
The InChIKey is TVYHTQNGVKWTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-4-3-10(12-4)6(1)5-2-7(10)9-8(5)11-9/h4-9H,1-3H2.
What are the key properties of 3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane?
3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane has a molecular weight of 164.20 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dioxapentacyclo[5.3.1.12,4.02,6.08,10]dodecane is sourced from PubChem (CID 163985504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).