CID 59638464

C8H11O3U- — CID 59638464

IUPAC—
SMILESC=C1C[C@@]2(CO)O[CH-][C@@H]1[C@H]2O.[U]
InChIInChI=1S/C8H11O3.U/c1-5-2-8(4-9)7(10)6(5)3-11-8;/h3,6-7,9-10H,1-2,4H2;/q-1;/t6-,7+,8-;/m0./s1
InChIKeyMWQHOVJXTVHXTN-CZEXFEQNSA-N
MW393.20 g/mol
LogP-0.15
Rot. Bonds1

About CID 59638464

CID 59638464 (PubChem CID 59638464) has the molecular formula C8H11O3U- and a molecular weight of 393.20 g/mol.

Molecular Properties

Compound NameCID 59638464
PubChem CID59638464
Molecular FormulaC8H11O3U-
Molecular Weight393.20 g/mol
Exact Mass393.12
IUPAC Name—
SMILESC=C1C[C@@]2(CO)O[CH-][C@@H]1[C@H]2O.[U]
InChIInChI=1S/C8H11O3.U/c1-5-2-8(4-9)7(10)6(5)3-11-8;/h3,6-7,9-10H,1-2,4H2;/q-1;/t6-,7+,8-;/m0./s1
InChIKeyMWQHOVJXTVHXTN-CZEXFEQNSA-N
XLogP-0.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
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 59638464?
The IUPAC name of CID 59638464 (CID 59638464) is not available.
What is the SMILES notation for CID 59638464?
The canonical SMILES for CID 59638464 is C=C1C[C@@]2(CO)O[CH-][C@@H]1[C@H]2O.[U].
What is the InChIKey of CID 59638464?
The InChIKey is MWQHOVJXTVHXTN-CZEXFEQNSA-N. The full InChI is InChI=1S/C8H11O3.U/c1-5-2-8(4-9)7(10)6(5)3-11-8;/h3,6-7,9-10H,1-2,4H2;/q-1;/t6-,7+,8-;/m0./s1.
What are the key properties of CID 59638464?
CID 59638464 has a molecular weight of 393.20 g/mol, XLogP of -0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59638464 is sourced from PubChem (CID 59638464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).