(3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol

C8H15NO5 — CID 73333773

IUPAC(3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol
SMILESO[C@@H]1[C@@H](O)[C@@H]2NC[C@H](O)[C@@H](O)[C@H]2[C@H]1O
InChIInChI=1S/C8H15NO5/c10-2-1-9-4-3(5(2)11)6(12)8(14)7(4)13/h2-14H,1H2/t2-,3-,4+,5+,6+,7-,8-/m0/s1
InChIKeyWXKXQHPVHZKQGG-CEGGMYBLSA-N
MW205.21 g/mol
LogP-3.61
Rot. Bonds

About (3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol

(3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol (PubChem CID 73333773) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is (3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol.

Molecular Properties

Compound Name(3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol
PubChem CID73333773
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name(3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol
SMILESO[C@@H]1[C@@H](O)[C@@H]2NC[C@H](O)[C@@H](O)[C@H]2[C@H]1O
InChIInChI=1S/C8H15NO5/c10-2-1-9-4-3(5(2)11)6(12)8(14)7(4)13/h2-14H,1H2/t2-,3-,4+,5+,6+,7-,8-/m0/s1
InChIKeyWXKXQHPVHZKQGG-CEGGMYBLSA-N
XLogP-3.61
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500205.21
LogP ≤ 5-3.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol?
The IUPAC name of (3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol (CID 73333773) is (3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol.
What is the SMILES notation for (3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol?
The canonical SMILES for (3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol is O[C@@H]1[C@@H](O)[C@@H]2NC[C@H](O)[C@@H](O)[C@H]2[C@H]1O.
What is the InChIKey of (3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol?
The InChIKey is WXKXQHPVHZKQGG-CEGGMYBLSA-N. The full InChI is InChI=1S/C8H15NO5/c10-2-1-9-4-3(5(2)11)6(12)8(14)7(4)13/h2-14H,1H2/t2-,3-,4+,5+,6+,7-,8-/m0/s1.
What are the key properties of (3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol?
(3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol has a molecular weight of 205.21 g/mol, XLogP of -3.61, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol is sourced from PubChem (CID 73333773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).