(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

C18H20O3 — CID 134301591

IUPAC(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CCC4[C@H](CCCC341)C2
InChIInChI=1S/C18H20O3/c1-20-14-7-4-11-9-10-3-2-8-18-12(10)5-6-13(19)17(18)21-16(14)15(11)18/h4,7,10,12,17H,2-3,5-6,8-9H2,1H3/t10-,12?,17+,18?/m1/s1
InChIKeyMIADWWFEAUDUOO-NWMBUASVSA-N
MW284.35 g/mol
LogP3.03
Rot. Bonds1

About (5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one (PubChem CID 134301591) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is (5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one.

Molecular Properties

Compound Name(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
PubChem CID134301591
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CCC4[C@H](CCCC341)C2
InChIInChI=1S/C18H20O3/c1-20-14-7-4-11-9-10-3-2-8-18-12(10)5-6-13(19)17(18)21-16(14)15(11)18/h4,7,10,12,17H,2-3,5-6,8-9H2,1H3/t10-,12?,17+,18?/m1/s1
InChIKeyMIADWWFEAUDUOO-NWMBUASVSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one 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

(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917445
[(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate
CID 126575068
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
(1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one
CID 118200186
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(4S,4aS,7aS)-3-acetyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538939
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078
(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 117065159
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methylcarbamic acid
CID 162032113
(4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione
CID 51040493
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122691109

Frequently Asked Questions

What is the IUPAC name of (5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one?
The IUPAC name of (5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one (CID 134301591) is (5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one.
What is the SMILES notation for (5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one?
The canonical SMILES for (5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one is COc1ccc2c3c1O[C@H]1C(=O)CCC4[C@H](CCCC341)C2.
What is the InChIKey of (5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one?
The InChIKey is MIADWWFEAUDUOO-NWMBUASVSA-N. The full InChI is InChI=1S/C18H20O3/c1-20-14-7-4-11-9-10-3-2-8-18-12(10)5-6-13(19)17(18)21-16(14)15(11)18/h4,7,10,12,17H,2-3,5-6,8-9H2,1H3/t10-,12?,17+,18?/m1/s1.
What are the key properties of (5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one?
(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one has a molecular weight of 284.35 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one is sourced from PubChem (CID 134301591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).