(1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione

C18H18O4 — CID 10637803

IUPAC(1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
SMILESCC(C)(C)[C@]12CC3=C(C(=O)c4ccccc4C3=O)[C@H](CO1)O2
InChIInChI=1S/C18H18O4/c1-17(2,3)18-8-12-14(13(22-18)9-21-18)16(20)11-7-5-4-6-10(11)15(12)19/h4-7,13H,8-9H2,1-3H3/t13-,18+/m0/s1
InChIKeyHZYJZCSFTBMMSH-SCLBCKFNSA-N
MW298.34 g/mol
LogP2.92
Rot. Bonds

About (1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione

(1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione (PubChem CID 10637803) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione.

Molecular Properties

Compound Name(1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
PubChem CID10637803
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
SMILESCC(C)(C)[C@]12CC3=C(C(=O)c4ccccc4C3=O)[C@H](CO1)O2
InChIInChI=1S/C18H18O4/c1-17(2,3)18-8-12-14(13(22-18)9-21-18)16(20)11-7-5-4-6-10(11)15(12)19/h4-7,13H,8-9H2,1-3H3/t13-,18+/m0/s1
InChIKeyHZYJZCSFTBMMSH-SCLBCKFNSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione?
The IUPAC name of (1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione (CID 10637803) is (1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione.
What is the SMILES notation for (1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione?
The canonical SMILES for (1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione is CC(C)(C)[C@]12CC3=C(C(=O)c4ccccc4C3=O)[C@H](CO1)O2.
What is the InChIKey of (1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione?
The InChIKey is HZYJZCSFTBMMSH-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H18O4/c1-17(2,3)18-8-12-14(13(22-18)9-21-18)16(20)11-7-5-4-6-10(11)15(12)19/h4-7,13H,8-9H2,1-3H3/t13-,18+/m0/s1.
What are the key properties of (1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione?
(1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione has a molecular weight of 298.34 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-13-tert-butyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione is sourced from PubChem (CID 10637803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).