(1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol

C13H20N2O2 — CID 71535804

IUPAC(1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol
SMILESNC[C@]1(O)[C@@H]2[C@@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H]2[C@](O)(CN)[C@H]5[C@H]41
InChIInChI=1S/C13H20N2O2/c14-2-12(16)8-4-1-5-7-6(4)10(12)11(7)13(17,3-15)9(5)8/h4-11,16-17H,1-3,14-15H2/t4-,5+,6+,7-,8-,9+,10+,11-,12+,13-
InChIKeyDWGBTUCJQQAMSX-HOHHCJSRSA-N
MW236.31 g/mol
LogP-1.25
Rot. Bonds2

About (1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol

(1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol (PubChem CID 71535804) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol.

Molecular Properties

Compound Name(1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol
PubChem CID71535804
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol
SMILESNC[C@]1(O)[C@@H]2[C@@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H]2[C@](O)(CN)[C@H]5[C@H]41
InChIInChI=1S/C13H20N2O2/c14-2-12(16)8-4-1-5-7-6(4)10(12)11(7)13(17,3-15)9(5)8/h4-11,16-17H,1-3,14-15H2/t4-,5+,6+,7-,8-,9+,10+,11-,12+,13-
InChIKeyDWGBTUCJQQAMSX-HOHHCJSRSA-N
XLogP-1.25
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol?
The IUPAC name of (1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol (CID 71535804) is (1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol.
What is the SMILES notation for (1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol?
The canonical SMILES for (1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol is NC[C@]1(O)[C@@H]2[C@@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H]2[C@](O)(CN)[C@H]5[C@H]41.
What is the InChIKey of (1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol?
The InChIKey is DWGBTUCJQQAMSX-HOHHCJSRSA-N. The full InChI is InChI=1S/C13H20N2O2/c14-2-12(16)8-4-1-5-7-6(4)10(12)11(7)13(17,3-15)9(5)8/h4-11,16-17H,1-3,14-15H2/t4-,5+,6+,7-,8-,9+,10+,11-,12+,13-.
What are the key properties of (1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol?
(1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol has a molecular weight of 236.31 g/mol, XLogP of -1.25, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol is sourced from PubChem (CID 71535804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).