(3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione

C22H20O3 — CID 11609652

IUPAC(3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione
SMILESO=C1OC(=O)[C@@H]2c3c4ccc(c3CC[C@H]12)CCc1ccc(cc1)CC4
InChIInChI=1S/C22H20O3/c23-21-18-12-11-17-15-7-5-13-1-3-14(4-2-13)6-8-16(10-9-15)19(17)20(18)22(24)25-21/h1-4,9-10,18,20H,5-8,11-12H2/t18-,20-/m0/s1
InChIKeyMVIFJTWLWJPHSJ-ICSRJNTNSA-N
MW332.40 g/mol
LogP3.30
Rot. Bonds

About (3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione

(3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione (PubChem CID 11609652) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione.

Molecular Properties

Compound Name(3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione
PubChem CID11609652
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Name(3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione
SMILESO=C1OC(=O)[C@@H]2c3c4ccc(c3CC[C@H]12)CCc1ccc(cc1)CC4
InChIInChI=1S/C22H20O3/c23-21-18-12-11-17-15-7-5-13-1-3-14(4-2-13)6-8-16(10-9-15)19(17)20(18)22(24)25-21/h1-4,9-10,18,20H,5-8,11-12H2/t18-,20-/m0/s1
InChIKeyMVIFJTWLWJPHSJ-ICSRJNTNSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione?
The IUPAC name of (3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione (CID 11609652) is (3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione.
What is the SMILES notation for (3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione?
The canonical SMILES for (3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione is O=C1OC(=O)[C@@H]2c3c4ccc(c3CC[C@H]12)CCc1ccc(cc1)CC4.
What is the InChIKey of (3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione?
The InChIKey is MVIFJTWLWJPHSJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H20O3/c23-21-18-12-11-17-15-7-5-13-1-3-14(4-2-13)6-8-16(10-9-15)19(17)20(18)22(24)25-21/h1-4,9-10,18,20H,5-8,11-12H2/t18-,20-/m0/s1.
What are the key properties of (3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione?
(3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione has a molecular weight of 332.40 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione is sourced from PubChem (CID 11609652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).