CID 102390361

C16H18O7 — CID 102390361

IUPAC—
SMILESC[C@H]1OC2(C=CC3(O[C@H](C)[C@@H](C)O3)C3=C2C(=O)OC3=O)O[C@@H]1C
InChIInChI=1S/C16H18O7/c1-7-8(2)21-15(20-7)5-6-16(22-9(3)10(4)23-16)12-11(15)13(17)19-14(12)18/h5-10H,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeySMMWCSDHVUYKCJ-ZYUZMQFOSA-N
MW322.31 g/mol
LogP0.98
Rot. Bonds

About CID 102390361

CID 102390361 (PubChem CID 102390361) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol.

Molecular Properties

Compound NameCID 102390361
PubChem CID102390361
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name—
SMILESC[C@H]1OC2(C=CC3(O[C@H](C)[C@@H](C)O3)C3=C2C(=O)OC3=O)O[C@@H]1C
InChIInChI=1S/C16H18O7/c1-7-8(2)21-15(20-7)5-6-16(22-9(3)10(4)23-16)12-11(15)13(17)19-14(12)18/h5-10H,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeySMMWCSDHVUYKCJ-ZYUZMQFOSA-N
XLogP0.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 102390361?
The IUPAC name of CID 102390361 (CID 102390361) is not available.
What is the SMILES notation for CID 102390361?
The canonical SMILES for CID 102390361 is C[C@H]1OC2(C=CC3(O[C@H](C)[C@@H](C)O3)C3=C2C(=O)OC3=O)O[C@@H]1C.
What is the InChIKey of CID 102390361?
The InChIKey is SMMWCSDHVUYKCJ-ZYUZMQFOSA-N. The full InChI is InChI=1S/C16H18O7/c1-7-8(2)21-15(20-7)5-6-16(22-9(3)10(4)23-16)12-11(15)13(17)19-14(12)18/h5-10H,1-4H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of CID 102390361?
CID 102390361 has a molecular weight of 322.31 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102390361 is sourced from PubChem (CID 102390361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).