(2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one

C14H16O3 — CID 92642345

IUPAC(2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one
SMILESO=C1OC[C@@H]2CCc3ccccc3[C@@H](O)C[C@H]12
InChIInChI=1S/C14H16O3/c15-13-7-12-10(8-17-14(12)16)6-5-9-3-1-2-4-11(9)13/h1-4,10,12-13,15H,5-8H2/t10-,12-,13-/m0/s1
InChIKeyJJOHRXTYFYXVPK-DRZSPHRISA-N
MW232.28 g/mol
LogP1.85
Rot. Bonds

About (2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one

(2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one (PubChem CID 92642345) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one.

Molecular Properties

Compound Name(2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one
PubChem CID92642345
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one
SMILESO=C1OC[C@@H]2CCc3ccccc3[C@@H](O)C[C@H]12
InChIInChI=1S/C14H16O3/c15-13-7-12-10(8-17-14(12)16)6-5-9-3-1-2-4-11(9)13/h1-4,10,12-13,15H,5-8H2/t10-,12-,13-/m0/s1
InChIKeyJJOHRXTYFYXVPK-DRZSPHRISA-N
XLogP1.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one?
The IUPAC name of (2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one (CID 92642345) is (2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one.
What is the SMILES notation for (2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one?
The canonical SMILES for (2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one is O=C1OC[C@@H]2CCc3ccccc3[C@@H](O)C[C@H]12.
What is the InChIKey of (2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one?
The InChIKey is JJOHRXTYFYXVPK-DRZSPHRISA-N. The full InChI is InChI=1S/C14H16O3/c15-13-7-12-10(8-17-14(12)16)6-5-9-3-1-2-4-11(9)13/h1-4,10,12-13,15H,5-8H2/t10-,12-,13-/m0/s1.
What are the key properties of (2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one?
(2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one has a molecular weight of 232.28 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,8R)-2-hydroxy-6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-trien-5-one is sourced from PubChem (CID 92642345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).