(1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane

C11H12O — CID 124763737

IUPAC(1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
SMILESC1[C@@H]2[C@@H]3[C@H]4[C@@H]1[C@H]1[C@@H]5O[C@@H]([C@@H]3[C@H]54)[C@@H]21
InChIInChI=1S/C11H12O/c1-2-4-5-3(1)7-6(2)10-8(4)9(5)11(7)12-10/h2-11H,1H2/t2-,3-,4-,5-,6-,7+,8-,9+,10+,11-/m1/s1
InChIKeyBTLTVYGUMREMCE-HNRSEZNOSA-N
MW160.22 g/mol
LogP1.14
Rot. Bonds

About (1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane

(1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane (PubChem CID 124763737) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is (1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane.

Molecular Properties

Compound Name(1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
PubChem CID124763737
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name(1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
SMILESC1[C@@H]2[C@@H]3[C@H]4[C@@H]1[C@H]1[C@@H]5O[C@@H]([C@@H]3[C@H]54)[C@@H]21
InChIInChI=1S/C11H12O/c1-2-4-5-3(1)7-6(2)10-8(4)9(5)11(7)12-10/h2-11H,1H2/t2-,3-,4-,5-,6-,7+,8-,9+,10+,11-/m1/s1
InChIKeyBTLTVYGUMREMCE-HNRSEZNOSA-N
XLogP1.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The IUPAC name of (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) is (1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane.
What is the SMILES notation for (1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The canonical SMILES for (1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane is C1[C@@H]2[C@@H]3[C@H]4[C@@H]1[C@H]1[C@@H]5O[C@@H]([C@@H]3[C@H]54)[C@@H]21.
What is the InChIKey of (1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
The InChIKey is BTLTVYGUMREMCE-HNRSEZNOSA-N. The full InChI is InChI=1S/C11H12O/c1-2-4-5-3(1)7-6(2)10-8(4)9(5)11(7)12-10/h2-11H,1H2/t2-,3-,4-,5-,6-,7+,8-,9+,10+,11-/m1/s1.
What are the key properties of (1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane?
(1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane has a molecular weight of 160.22 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane is sourced from PubChem (CID 124763737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).