(1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one

C19H12O4 — CID 102001615

IUPAC(1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one
SMILESO=C1O[C@H]2[C@H](O1)[C@H]1O[C@@H]2c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C19H12O4/c20-19-22-17-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(21-15)18(17)23-19/h1-8,15-18H/t15-,16+,17-,18-/m1/s1
InChIKeyOSUJAXVEEYTXRD-XMTFNYHQSA-N
MW304.30 g/mol
LogP4.02
Rot. Bonds

About (1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one

(1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one (PubChem CID 102001615) has the molecular formula C19H12O4 and a molecular weight of 304.30 g/mol. Its IUPAC name is (1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one.

Molecular Properties

Compound Name(1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one
PubChem CID102001615
Molecular FormulaC19H12O4
Molecular Weight304.30 g/mol
Exact Mass304.07
IUPAC Name(1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one
SMILESO=C1O[C@H]2[C@H](O1)[C@H]1O[C@@H]2c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C19H12O4/c20-19-22-17-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(21-15)18(17)23-19/h1-8,15-18H/t15-,16+,17-,18-/m1/s1
InChIKeyOSUJAXVEEYTXRD-XMTFNYHQSA-N
XLogP4.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one?
The IUPAC name of (1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one (CID 102001615) is (1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one.
What is the SMILES notation for (1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one?
The canonical SMILES for (1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one is O=C1O[C@H]2[C@H](O1)[C@H]1O[C@@H]2c2c1c1ccccc1c1ccccc21.
What is the InChIKey of (1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one?
The InChIKey is OSUJAXVEEYTXRD-XMTFNYHQSA-N. The full InChI is InChI=1S/C19H12O4/c20-19-22-17-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(21-15)18(17)23-19/h1-8,15-18H/t15-,16+,17-,18-/m1/s1.
What are the key properties of (1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one?
(1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one has a molecular weight of 304.30 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R,17R,21R)-18,20,22-trioxahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaen-19-one is sourced from PubChem (CID 102001615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).