CID 59482998

C9H13O3U- — CID 59482998

IUPAC—
SMILESC=C1C[C@]2(CO)O[CH-][C@H]1[C@@H]2OC.[U]
InChIInChI=1S/C9H13O3.U/c1-6-3-9(5-10)8(11-2)7(6)4-12-9;/h4,7-8,10H,1,3,5H2,2H3;/q-1;/t7-,8+,9-;/m1./s1
InChIKeyBYHJECXUJRJNIL-RVKMJUHISA-N
MW407.23 g/mol
LogP0.50
Rot. Bonds2

About CID 59482998

CID 59482998 (PubChem CID 59482998) has the molecular formula C9H13O3U- and a molecular weight of 407.23 g/mol.

Molecular Properties

Compound NameCID 59482998
PubChem CID59482998
Molecular FormulaC9H13O3U-
Molecular Weight407.23 g/mol
Exact Mass407.14
IUPAC Name—
SMILESC=C1C[C@]2(CO)O[CH-][C@H]1[C@@H]2OC.[U]
InChIInChI=1S/C9H13O3.U/c1-6-3-9(5-10)8(11-2)7(6)4-12-9;/h4,7-8,10H,1,3,5H2,2H3;/q-1;/t7-,8+,9-;/m1./s1
InChIKeyBYHJECXUJRJNIL-RVKMJUHISA-N
XLogP0.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.23
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59482998?
The IUPAC name of CID 59482998 (CID 59482998) is not available.
What is the SMILES notation for CID 59482998?
The canonical SMILES for CID 59482998 is C=C1C[C@]2(CO)O[CH-][C@H]1[C@@H]2OC.[U].
What is the InChIKey of CID 59482998?
The InChIKey is BYHJECXUJRJNIL-RVKMJUHISA-N. The full InChI is InChI=1S/C9H13O3.U/c1-6-3-9(5-10)8(11-2)7(6)4-12-9;/h4,7-8,10H,1,3,5H2,2H3;/q-1;/t7-,8+,9-;/m1./s1.
What are the key properties of CID 59482998?
CID 59482998 has a molecular weight of 407.23 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59482998 is sourced from PubChem (CID 59482998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).