[(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium

C11H19NO5P+ — CID 67588360

IUPAC[(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium
SMILESO=C(O)[C@@H]1C[C@H]2C[C@@H](CO[P+](=O)O)CC[C@H]2CN1
InChIInChI=1S/C11H18NO5P/c13-11(14)10-4-9-3-7(6-17-18(15)16)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H-,13,14,15,16)/p+1/t7-,8-,9+,10-/m0/s1
InChIKeyHCLWYDYWUQCKLH-QEYWKRMJSA-O
MW276.25 g/mol
LogP1.13
Rot. Bonds4

About [(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium

[(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 67588360) has the molecular formula C11H19NO5P+ and a molecular weight of 276.25 g/mol. Its IUPAC name is [(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium
PubChem CID67588360
Molecular FormulaC11H19NO5P+
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name[(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium
SMILESO=C(O)[C@@H]1C[C@H]2C[C@@H](CO[P+](=O)O)CC[C@H]2CN1
InChIInChI=1S/C11H18NO5P/c13-11(14)10-4-9-3-7(6-17-18(15)16)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H-,13,14,15,16)/p+1/t7-,8-,9+,10-/m0/s1
InChIKeyHCLWYDYWUQCKLH-QEYWKRMJSA-O
XLogP1.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium?
The IUPAC name of [(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium (CID 67588360) is [(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium?
The canonical SMILES for [(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium is O=C(O)[C@@H]1C[C@H]2C[C@@H](CO[P+](=O)O)CC[C@H]2CN1.
What is the InChIKey of [(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium?
The InChIKey is HCLWYDYWUQCKLH-QEYWKRMJSA-O. The full InChI is InChI=1S/C11H18NO5P/c13-11(14)10-4-9-3-7(6-17-18(15)16)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H-,13,14,15,16)/p+1/t7-,8-,9+,10-/m0/s1.
What are the key properties of [(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium?
[(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 276.25 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 67588360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).