(3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione

C19H24O5 — CID 42609760

IUPAC(3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione
SMILESCC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCc2ccccc21
InChIInChI=1S/C19H24O5/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/h5-6,8-9,15,19,21H,2-4,7,10-12H2,1H3/t15-,19-/m0/s1
InChIKeyOJZDINMZPLCEAJ-KXBFYZLASA-N
MW332.40 g/mol
LogP2.69
Rot. Bonds5

About (3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione

(3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione (PubChem CID 42609760) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione
PubChem CID42609760
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione
SMILESCC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCc2ccccc21
InChIInChI=1S/C19H24O5/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/h5-6,8-9,15,19,21H,2-4,7,10-12H2,1H3/t15-,19-/m0/s1
InChIKeyOJZDINMZPLCEAJ-KXBFYZLASA-N
XLogP2.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
The IUPAC name of (3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione (CID 42609760) is (3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione.
What is the SMILES notation for (3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
The canonical SMILES for (3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione is CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCc2ccccc21.
What is the InChIKey of (3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
The InChIKey is OJZDINMZPLCEAJ-KXBFYZLASA-N. The full InChI is InChI=1S/C19H24O5/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/h5-6,8-9,15,19,21H,2-4,7,10-12H2,1H3/t15-,19-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
(3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione has a molecular weight of 332.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione is sourced from PubChem (CID 42609760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).