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

C15H12O4 — CID 10706216

IUPAC(1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
SMILESC[C@@]12CC3=C(C(=O)c4ccccc4C3=O)[C@@H](CO1)O2
InChIInChI=1S/C15H12O4/c1-15-6-10-12(11(19-15)7-18-15)14(17)9-5-3-2-4-8(9)13(10)16/h2-5,11H,6-7H2,1H3/t11-,15-/m1/s1
InChIKeyZKIRNBLLNJPYKG-IAQYHMDHSA-N
MW256.26 g/mol
LogP1.90
Rot. Bonds

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

(1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione (PubChem CID 10706216) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione.

Molecular Properties

Compound Name(1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
PubChem CID10706216
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name(1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
SMILESC[C@@]12CC3=C(C(=O)c4ccccc4C3=O)[C@@H](CO1)O2
InChIInChI=1S/C15H12O4/c1-15-6-10-12(11(19-15)7-18-15)14(17)9-5-3-2-4-8(9)13(10)16/h2-5,11H,6-7H2,1H3/t11-,15-/m1/s1
InChIKeyZKIRNBLLNJPYKG-IAQYHMDHSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

7-Deoxykalafungin
CID 25189112
7-Deoxyfrenolicin B
CID 25189383
Pyranonaphthoquinone (PNQ) lactone, 11a
CID 42618237
Pyranonaphthoquinone (PNQ) lactone, 11i
CID 42618243
Pyranonaphthoquinone (PNQ) lactone, 11k
CID 42618245
Pyranonaphthoquinone (PNQ) lactone, 11m
CID 42618247
Pyranonaphthoquinone (PNQ) lactone, 11c
CID 42625066
(1R,3S)-3,4-Dihydro-1-hydroxy-3-methyl-1H-naphtho(2,3-c)pyran-5,10-dione
CID 12074728
(1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 15406676
(11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.0^{3,8}.0^{11,13}]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione
CID 24971370
2-[(2R,3R)-3-hydroxy-5-oxooxolan-2-yl]naphthalene-1,4-dione
CID 10901296
2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 45257251

Frequently Asked Questions

What is the IUPAC name of (1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione?
The IUPAC name of (1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione (CID 10706216) is (1S,13R)-13-methyl-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 (1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione?
The canonical SMILES for (1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione is C[C@@]12CC3=C(C(=O)c4ccccc4C3=O)[C@@H](CO1)O2.
What is the InChIKey of (1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione?
The InChIKey is ZKIRNBLLNJPYKG-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H12O4/c1-15-6-10-12(11(19-15)7-18-15)14(17)9-5-3-2-4-8(9)13(10)16/h2-5,11H,6-7H2,1H3/t11-,15-/m1/s1.
What are the key properties of (1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione?
(1S,13R)-13-methyl-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 256.26 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-13-methyl-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 10706216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).