(3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol

C11H17NO — CID 10103747

IUPAC(3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol
SMILES[H]/N=C1\CC[C@H]2C[C@@H]3CCC[C@@H]3[C@@]12O
InChIInChI=1S/C11H17NO/c12-10-5-4-8-6-7-2-1-3-9(7)11(8,10)13/h7-9,12-13H,1-6H2/b12-10+/t7-,8-,9-,11+/m0/s1
InChIKeyXXLUNQLUTPRGTQ-YLUIUJEHSA-N
MW179.26 g/mol
LogP1.97
Rot. Bonds

About (3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol

(3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol (PubChem CID 10103747) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol.

Molecular Properties

Compound Name(3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol
PubChem CID10103747
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol
SMILES[H]/N=C1\CC[C@H]2C[C@@H]3CCC[C@@H]3[C@@]12O
InChIInChI=1S/C11H17NO/c12-10-5-4-8-6-7-2-1-3-9(7)11(8,10)13/h7-9,12-13H,1-6H2/b12-10+/t7-,8-,9-,11+/m0/s1
InChIKeyXXLUNQLUTPRGTQ-YLUIUJEHSA-N
XLogP1.97
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol with MolForge

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Related Compounds

(3aS,3bR,6aS,7aS)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one
CID 10241404
(3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one
CID 121003783
2-iminocyclopentan-1-ol
CID 131743641
(1S,3S,7S,8R)-tricyclo[5.3.1.03,8]undecane-2,3-diol
CID 22215324
bicyclo[4.2.0]octan-2-imine
CID 142909528
(2'R,5S,5'S)-2',5,5'-trimethylspiro[2,3,3a,4,5,6a-hexahydro-1H-pentalene-6,1'-cyclopentane]
CID 162269699
(1S,5R,7R)-tricyclo[5.3.1.01,5]undecan-11-ol
CID 130991380
(1R,5R)-6-phenylbicyclo[3.2.0]heptan-6-ol
CID 135044945
1,2,3a,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3-imine
CID 143341086
(3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol
CID 130891181
7-cyclobutyl-8-cycloheptyl-7-cyclohexyl-8-cyclopentyl-6-cyclopropyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CID 141142279
2-iminocyclohexan-1-amine
CID 23599757

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol?
The IUPAC name of (3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol (CID 10103747) is (3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol.
What is the SMILES notation for (3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol?
The canonical SMILES for (3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol is [H]/N=C1\CC[C@H]2C[C@@H]3CCC[C@@H]3[C@@]12O.
What is the InChIKey of (3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol?
The InChIKey is XXLUNQLUTPRGTQ-YLUIUJEHSA-N. The full InChI is InChI=1S/C11H17NO/c12-10-5-4-8-6-7-2-1-3-9(7)11(8,10)13/h7-9,12-13H,1-6H2/b12-10+/t7-,8-,9-,11+/m0/s1.
What are the key properties of (3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol?
(3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol has a molecular weight of 179.26 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,6aS,7aS)-4-imino-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol is sourced from PubChem (CID 10103747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).