(6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione

C16H18O4 — CID 134947398

IUPAC(6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione
SMILESO=C1CC23CCC1C[C@]2(O)C(=O)OCC31C=CCC=C1
InChIInChI=1S/C16H18O4/c17-12-9-15-7-4-11(12)8-16(15,19)13(18)20-10-14(15)5-2-1-3-6-14/h2-3,5-6,11,19H,1,4,7-10H2/t11?,15?,16-/m0/s1
InChIKeyVFVNVUACNNCLFN-LNTUIOFPSA-N
MW274.32 g/mol
LogP1.54
Rot. Bonds

About (6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione

(6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione (PubChem CID 134947398) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione.

Molecular Properties

Compound Name(6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione
PubChem CID134947398
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione
SMILESO=C1CC23CCC1C[C@]2(O)C(=O)OCC31C=CCC=C1
InChIInChI=1S/C16H18O4/c17-12-9-15-7-4-11(12)8-16(15,19)13(18)20-10-14(15)5-2-1-3-6-14/h2-3,5-6,11,19H,1,4,7-10H2/t11?,15?,16-/m0/s1
InChIKeyVFVNVUACNNCLFN-LNTUIOFPSA-N
XLogP1.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione?
The IUPAC name of (6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione (CID 134947398) is (6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione.
What is the SMILES notation for (6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione?
The canonical SMILES for (6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione is O=C1CC23CCC1C[C@]2(O)C(=O)OCC31C=CCC=C1.
What is the InChIKey of (6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione?
The InChIKey is VFVNVUACNNCLFN-LNTUIOFPSA-N. The full InChI is InChI=1S/C16H18O4/c17-12-9-15-7-4-11(12)8-16(15,19)13(18)20-10-14(15)5-2-1-3-6-14/h2-3,5-6,11,19H,1,4,7-10H2/t11?,15?,16-/m0/s1.
What are the key properties of (6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione?
(6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione has a molecular weight of 274.32 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-hydroxyspiro[4-oxatricyclo[6.2.2.01,6]dodecane-2,3'-cyclohexa-1,4-diene]-5,9-dione is sourced from PubChem (CID 134947398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).