CID 59509645

C8H14NO3U- — CID 59509645

IUPAC—
SMILESCC[C@]12CN(OC)[C@H]([CH-]O1)[C@H]2O.[U]
InChIInChI=1S/C8H14NO3.U/c1-3-8-5-9(11-2)6(4-12-8)7(8)10;/h4,6-7,10H,3,5H2,1-2H3;/q-1;/t6-,7-,8-;/m1./s1
InChIKeyRUVLGHFLYJALND-QTPPMTSNSA-N
MW410.23 g/mol
LogP-0.07
Rot. Bonds2

About CID 59509645

CID 59509645 (PubChem CID 59509645) has the molecular formula C8H14NO3U- and a molecular weight of 410.23 g/mol.

Molecular Properties

Compound NameCID 59509645
PubChem CID59509645
Molecular FormulaC8H14NO3U-
Molecular Weight410.23 g/mol
Exact Mass410.15
IUPAC Name—
SMILESCC[C@]12CN(OC)[C@H]([CH-]O1)[C@H]2O.[U]
InChIInChI=1S/C8H14NO3.U/c1-3-8-5-9(11-2)6(4-12-8)7(8)10;/h4,6-7,10H,3,5H2,1-2H3;/q-1;/t6-,7-,8-;/m1./s1
InChIKeyRUVLGHFLYJALND-QTPPMTSNSA-N
XLogP-0.07
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59509645?
The IUPAC name of CID 59509645 (CID 59509645) is not available.
What is the SMILES notation for CID 59509645?
The canonical SMILES for CID 59509645 is CC[C@]12CN(OC)[C@H]([CH-]O1)[C@H]2O.[U].
What is the InChIKey of CID 59509645?
The InChIKey is RUVLGHFLYJALND-QTPPMTSNSA-N. The full InChI is InChI=1S/C8H14NO3.U/c1-3-8-5-9(11-2)6(4-12-8)7(8)10;/h4,6-7,10H,3,5H2,1-2H3;/q-1;/t6-,7-,8-;/m1./s1.
What are the key properties of CID 59509645?
CID 59509645 has a molecular weight of 410.23 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59509645 is sourced from PubChem (CID 59509645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).