(4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol

C9H17NO3 — CID 11008650

IUPAC(4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol
SMILESO[C@H]1[C@H](O)[C@@H](O)C[C@H]2NCCC[C@H]12
InChIInChI=1S/C9H17NO3/c11-7-4-6-5(2-1-3-10-6)8(12)9(7)13/h5-13H,1-4H2/t5-,6+,7-,8+,9+/m0/s1
InChIKeyZSNOQBLPVLDPKI-KVEIKIFDSA-N
MW187.24 g/mol
LogP-1.16
Rot. Bonds

About (4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol

(4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol (PubChem CID 11008650) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol.

Molecular Properties

Compound Name(4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol
PubChem CID11008650
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol
SMILESO[C@H]1[C@H](O)[C@@H](O)C[C@H]2NCCC[C@H]12
InChIInChI=1S/C9H17NO3/c11-7-4-6-5(2-1-3-10-6)8(12)9(7)13/h5-13H,1-4H2/t5-,6+,7-,8+,9+/m0/s1
InChIKeyZSNOQBLPVLDPKI-KVEIKIFDSA-N
XLogP-1.16
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol with MolForge

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol
CID 85299300
trans-(1R,2R)-2-[(2R)-pyrrolidin-2-yl]cyclohexan-1-ol
CID 124709746
(1S,5R)-2-azabicyclo[3.2.0]heptan-6-ol;hydrochloride
CID 155891448
2-pyrrolidin-2-ylcyclooctan-1-ol
CID 79560078
1,2,3,4,4a,5,5a,6,7,8,8a,8b-dodecahydropentaleno[2,1-b]pyridine
CID 112714334
2-azabicyclo[4.1.0]heptan-5-ol;hydrochloride
CID 155894479
2-piperidin-2-ylcyclododecan-1-ol
CID 79560081
(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-4-ol
CID 25067678
(4S,4aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-ol
CID 22820323
5,7-diiodo-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ol
CID 140551820
azepane-2,3,4-triol
CID 18417369
(4aR,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-7-ol
CID 30106225

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol?
The IUPAC name of (4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol (CID 11008650) is (4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol.
What is the SMILES notation for (4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol?
The canonical SMILES for (4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol is O[C@H]1[C@H](O)[C@@H](O)C[C@H]2NCCC[C@H]12.
What is the InChIKey of (4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol?
The InChIKey is ZSNOQBLPVLDPKI-KVEIKIFDSA-N. The full InChI is InChI=1S/C9H17NO3/c11-7-4-6-5(2-1-3-10-6)8(12)9(7)13/h5-13H,1-4H2/t5-,6+,7-,8+,9+/m0/s1.
What are the key properties of (4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol?
(4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol has a molecular weight of 187.24 g/mol, XLogP of -1.16, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6R,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5,6,7-triol is sourced from PubChem (CID 11008650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).