(2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

C20H16O4 — CID 11359107

IUPAC(2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESCO[C@H]1OC2=C(C[C@H]1c1ccccc1)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C20H16O4/c1-23-20-15(12-7-3-2-4-8-12)11-16-18(22)17(21)13-9-5-6-10-14(13)19(16)24-20/h2-10,15,20H,11H2,1H3/t15-,20-/m0/s1
InChIKeyHJMATUNIBIKCFW-YWZLYKJASA-N
MW320.34 g/mol
LogP3.34
Rot. Bonds2

About (2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

(2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione (PubChem CID 11359107) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is (2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name(2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
PubChem CID11359107
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name(2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESCO[C@H]1OC2=C(C[C@H]1c1ccccc1)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C20H16O4/c1-23-20-15(12-7-3-2-4-8-12)11-16-18(22)17(21)13-9-5-6-10-14(13)19(16)24-20/h2-10,15,20H,11H2,1H3/t15-,20-/m0/s1
InChIKeyHJMATUNIBIKCFW-YWZLYKJASA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The IUPAC name of (2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione (CID 11359107) is (2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione.
What is the SMILES notation for (2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The canonical SMILES for (2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione is CO[C@H]1OC2=C(C[C@H]1c1ccccc1)C(=O)C(=O)c1ccccc12.
What is the InChIKey of (2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The InChIKey is HJMATUNIBIKCFW-YWZLYKJASA-N. The full InChI is InChI=1S/C20H16O4/c1-23-20-15(12-7-3-2-4-8-12)11-16-18(22)17(21)13-9-5-6-10-14(13)19(16)24-20/h2-10,15,20H,11H2,1H3/t15-,20-/m0/s1.
What are the key properties of (2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
(2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione has a molecular weight of 320.34 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methoxy-3-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione is sourced from PubChem (CID 11359107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).