(3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione

C20H26O5 — CID 42609740

IUPAC(3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione
SMILESCC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CCCCCCc2ccccc21
InChIInChI=1S/C20H26O5/c1-14(21)12-16(22)13-18(23)20-17-10-7-6-9-15(17)8-4-2-3-5-11-19(24)25-20/h6-7,9-10,16,20,22H,2-5,8,11-13H2,1H3/t16-,20-/m1/s1
InChIKeyZAXXKDCIKIAPER-OXQOHEQNSA-N
MW346.42 g/mol
LogP3.08
Rot. Bonds5

About (3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione

(3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione (PubChem CID 42609740) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione
PubChem CID42609740
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione
SMILESCC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CCCCCCc2ccccc21
InChIInChI=1S/C20H26O5/c1-14(21)12-16(22)13-18(23)20-17-10-7-6-9-15(17)8-4-2-3-5-11-19(24)25-20/h6-7,9-10,16,20,22H,2-5,8,11-13H2,1H3/t16-,20-/m1/s1
InChIKeyZAXXKDCIKIAPER-OXQOHEQNSA-N
XLogP3.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione?
The IUPAC name of (3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione (CID 42609740) is (3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione.
What is the SMILES notation for (3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione?
The canonical SMILES for (3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione is CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CCCCCCc2ccccc21.
What is the InChIKey of (3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione?
The InChIKey is ZAXXKDCIKIAPER-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H26O5/c1-14(21)12-16(22)13-18(23)20-17-10-7-6-9-15(17)8-4-2-3-5-11-19(24)25-20/h6-7,9-10,16,20,22H,2-5,8,11-13H2,1H3/t16-,20-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione?
(3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione has a molecular weight of 346.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione is sourced from PubChem (CID 42609740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).