(1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane

C10H12O2 — CID 98557706

IUPAC(1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane
SMILESC1C[C@@H]2C[C@@H]1[C@]13O[C@H]1C[C@@H]1O[C@@]213
InChIInChI=1S/C10H12O2/c1-2-6-3-5(1)9-7(11-9)4-8-10(6,9)12-8/h5-8H,1-4H2/t5-,6-,7+,8+,9+,10+/m1/s1
InChIKeyOUBXHELIHFNQBR-GWRHWDGRSA-N
MW164.20 g/mol
LogP1.10
Rot. Bonds

About (1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane

(1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane (PubChem CID 98557706) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane.

Molecular Properties

Compound Name(1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane
PubChem CID98557706
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane
SMILESC1C[C@@H]2C[C@@H]1[C@]13O[C@H]1C[C@@H]1O[C@@]213
InChIInChI=1S/C10H12O2/c1-2-6-3-5(1)9-7(11-9)4-8-10(6,9)12-8/h5-8H,1-4H2/t5-,6-,7+,8+,9+,10+/m1/s1
InChIKeyOUBXHELIHFNQBR-GWRHWDGRSA-N
XLogP1.10
TPSA25.06 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 ≤ 51.10
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

2,7-dibromotetracyclo[6.2.1.13,6.02,7]dodecane
CID 12649566
dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
CID 125036203
1-cyclopropyl-2-oxa-4-azabicyclo[1.1.0]butane
CID 163475638
(1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 5483707
(1R,6S,8R,11R)-2,4,4,11,14,14-hexamethyl-3,5-dioxatricyclo[6.5.1.02,6]tetradecane
CID 145389257
12-oxatetracyclo[5.2.2.12,6.02,6]dodecane
CID 13446685
tetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarbonitrile
CID 139970843
2-cyclopropyl-2,3-dimethyloxirane
CID 173434239
dimethyl (1R,2R,5R,7S,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate
CID 125036195
dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate
CID 125036197
2,7,7-trimethyl-8-oxatricyclo[4.2.1.02,4]nonane
CID 147120745
(16R)-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane
CID 45043700

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane?
The IUPAC name of (1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane (CID 98557706) is (1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane.
What is the SMILES notation for (1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane?
The canonical SMILES for (1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane is C1C[C@@H]2C[C@@H]1[C@]13O[C@H]1C[C@@H]1O[C@@]213.
What is the InChIKey of (1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane?
The InChIKey is OUBXHELIHFNQBR-GWRHWDGRSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-6-3-5(1)9-7(11-9)4-8-10(6,9)12-8/h5-8H,1-4H2/t5-,6-,7+,8+,9+,10+/m1/s1.
What are the key properties of (1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane?
(1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane has a molecular weight of 164.20 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S,8S,9R)-3,7-dioxapentacyclo[7.2.1.02,4.02,8.06,8]dodecane is sourced from PubChem (CID 98557706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).