(3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione

C19H22O5 — CID 24963007

IUPAC(3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione
SMILESCC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CC/C=C\Cc2ccccc21
InChIInChI=1S/C19H22O5/c1-13(20)11-15(21)12-17(22)19-16-9-6-5-8-14(16)7-3-2-4-10-18(23)24-19/h2-3,5-6,8-9,15,19,21H,4,7,10-12H2,1H3/b3-2-/t15-,19-/m1/s1
InChIKeyLBRGXKIEUSFACK-MMBVMTPSSA-N
MW330.38 g/mol
LogP2.46
Rot. Bonds5

About (3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione

(3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione (PubChem CID 24963007) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione
PubChem CID24963007
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione
SMILESCC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CC/C=C\Cc2ccccc21
InChIInChI=1S/C19H22O5/c1-13(20)11-15(21)12-17(22)19-16-9-6-5-8-14(16)7-3-2-4-10-18(23)24-19/h2-3,5-6,8-9,15,19,21H,4,7,10-12H2,1H3/b3-2-/t15-,19-/m1/s1
InChIKeyLBRGXKIEUSFACK-MMBVMTPSSA-N
XLogP2.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
The IUPAC name of (3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione (CID 24963007) is (3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione.
What is the SMILES notation for (3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
The canonical SMILES for (3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione is CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CC/C=C\Cc2ccccc21.
What is the InChIKey of (3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
The InChIKey is LBRGXKIEUSFACK-MMBVMTPSSA-N. The full InChI is InChI=1S/C19H22O5/c1-13(20)11-15(21)12-17(22)19-16-9-6-5-8-14(16)7-3-2-4-10-18(23)24-19/h2-3,5-6,8-9,15,19,21H,4,7,10-12H2,1H3/b3-2-/t15-,19-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
(3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione has a molecular weight of 330.38 g/mol, XLogP of 2.46, 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-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione is sourced from PubChem (CID 24963007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).