(12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione

C16H14O4 — CID 53327798

IUPAC(12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione
SMILESO=C1C(=O)c2ccccc2C2=C1C[C@@H]1CCCO[C@@H]1O2
InChIInChI=1S/C16H14O4/c17-13-10-5-1-2-6-11(10)15-12(14(13)18)8-9-4-3-7-19-16(9)20-15/h1-2,5-6,9,16H,3-4,7-8H2/t9-,16+/m0/s1
InChIKeyBHEMSSRSGPHIMC-XXFAHNHDSA-N
MW270.28 g/mol
LogP2.34
Rot. Bonds

About (12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione

(12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione (PubChem CID 53327798) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione.

Molecular Properties

Compound Name(12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione
PubChem CID53327798
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione
SMILESO=C1C(=O)c2ccccc2C2=C1C[C@@H]1CCCO[C@@H]1O2
InChIInChI=1S/C16H14O4/c17-13-10-5-1-2-6-11(10)15-12(14(13)18)8-9-4-3-7-19-16(9)20-15/h1-2,5-6,9,16H,3-4,7-8H2/t9-,16+/m0/s1
InChIKeyBHEMSSRSGPHIMC-XXFAHNHDSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.34
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'}

Analyze (12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione?
The IUPAC name of (12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione (CID 53327798) is (12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione.
What is the SMILES notation for (12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione?
The canonical SMILES for (12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione is O=C1C(=O)c2ccccc2C2=C1C[C@@H]1CCCO[C@@H]1O2.
What is the InChIKey of (12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione?
The InChIKey is BHEMSSRSGPHIMC-XXFAHNHDSA-N. The full InChI is InChI=1S/C16H14O4/c17-13-10-5-1-2-6-11(10)15-12(14(13)18)8-9-4-3-7-19-16(9)20-15/h1-2,5-6,9,16H,3-4,7-8H2/t9-,16+/m0/s1.
What are the key properties of (12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione?
(12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione has a molecular weight of 270.28 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,17R)-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione is sourced from PubChem (CID 53327798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).