CID 102132526

C17H22O6 — CID 102132526

IUPAC—
SMILESCOC(=O)C[C@@H]1C[C@H]2OC3(C=CC4(CC=CCO4)O3)CC[C@H]2O1
InChIInChI=1S/C17H22O6/c1-19-15(18)11-12-10-14-13(21-12)4-6-17(22-14)8-7-16(23-17)5-2-3-9-20-16/h2-3,7-8,12-14H,4-6,9-11H2,1H3/t12-,13+,14+,16?,17?/m0/s1
InChIKeyJBTAVNZSGFLDGB-RJQUXWJSSA-N
MW322.36 g/mol
LogP1.84
Rot. Bonds2

About CID 102132526

CID 102132526 (PubChem CID 102132526) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol.

Molecular Properties

Compound NameCID 102132526
PubChem CID102132526
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name—
SMILESCOC(=O)C[C@@H]1C[C@H]2OC3(C=CC4(CC=CCO4)O3)CC[C@H]2O1
InChIInChI=1S/C17H22O6/c1-19-15(18)11-12-10-14-13(21-12)4-6-17(22-14)8-7-16(23-17)5-2-3-9-20-16/h2-3,7-8,12-14H,4-6,9-11H2,1H3/t12-,13+,14+,16?,17?/m0/s1
InChIKeyJBTAVNZSGFLDGB-RJQUXWJSSA-N
XLogP1.84
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 102132526?
The IUPAC name of CID 102132526 (CID 102132526) is not available.
What is the SMILES notation for CID 102132526?
The canonical SMILES for CID 102132526 is COC(=O)C[C@@H]1C[C@H]2OC3(C=CC4(CC=CCO4)O3)CC[C@H]2O1.
What is the InChIKey of CID 102132526?
The InChIKey is JBTAVNZSGFLDGB-RJQUXWJSSA-N. The full InChI is InChI=1S/C17H22O6/c1-19-15(18)11-12-10-14-13(21-12)4-6-17(22-14)8-7-16(23-17)5-2-3-9-20-16/h2-3,7-8,12-14H,4-6,9-11H2,1H3/t12-,13+,14+,16?,17?/m0/s1.
What are the key properties of CID 102132526?
CID 102132526 has a molecular weight of 322.36 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102132526 is sourced from PubChem (CID 102132526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).