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

C20H24O5 — CID 42609772

IUPAC(3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-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)[C@H](C)C/C=C\Cc2ccccc21
InChIInChI=1S/C20H24O5/c1-13-7-3-4-8-15-9-5-6-10-17(15)19(25-20(13)24)18(23)12-16(22)11-14(2)21/h3-6,9-10,13,16,19,22H,7-8,11-12H2,1-2H3/b4-3-/t13-,16+,19+/m1/s1
InChIKeyDINLKPNIMJNFMT-ICCWJEJASA-N
MW344.41 g/mol
LogP2.71
Rot. Bonds5

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

(3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione (PubChem CID 42609772) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione
PubChem CID42609772
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-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)[C@H](C)C/C=C\Cc2ccccc21
InChIInChI=1S/C20H24O5/c1-13-7-3-4-8-15-9-5-6-10-17(15)19(25-20(13)24)18(23)12-16(22)11-14(2)21/h3-6,9-10,13,16,19,22H,7-8,11-12H2,1-2H3/b4-3-/t13-,16+,19+/m1/s1
InChIKeyDINLKPNIMJNFMT-ICCWJEJASA-N
XLogP2.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.71
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 (3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
The IUPAC name of (3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione (CID 42609772) is (3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione.
What is the SMILES notation for (3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
The canonical SMILES for (3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-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)[C@H](C)C/C=C\Cc2ccccc21.
What is the InChIKey of (3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
The InChIKey is DINLKPNIMJNFMT-ICCWJEJASA-N. The full InChI is InChI=1S/C20H24O5/c1-13-7-3-4-8-15-9-5-6-10-17(15)19(25-20(13)24)18(23)12-16(22)11-14(2)21/h3-6,9-10,13,16,19,22H,7-8,11-12H2,1-2H3/b4-3-/t13-,16+,19+/m1/s1.
What are the key properties of (3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
(3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione has a molecular weight of 344.41 g/mol, XLogP of 2.71, 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,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione is sourced from PubChem (CID 42609772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).