(1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one

C17H16O3 — CID 155121544

IUPAC(1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one
SMILESO=C1CC=C2[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3
InChIInChI=1S/C17H16O3/c18-12-5-3-10-8-9-2-1-7-17-11(9)4-6-13(19)16(17)20-15(12)14(10)17/h3-5,9,16,18H,1-2,6-8H2/t9-,16+,17+/m1/s1
InChIKeyIIGVABWQTLKHAV-RSKJOKDDSA-N
MW268.31 g/mol
LogP2.65
Rot. Bonds

About (1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one

(1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one (PubChem CID 155121544) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one.

Molecular Properties

Compound Name(1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one
PubChem CID155121544
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one
SMILESO=C1CC=C2[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3
InChIInChI=1S/C17H16O3/c18-12-5-3-10-8-9-2-1-7-17-11(9)4-6-13(19)16(17)20-15(12)14(10)17/h3-5,9,16,18H,1-2,6-8H2/t9-,16+,17+/m1/s1
InChIKeyIIGVABWQTLKHAV-RSKJOKDDSA-N
XLogP2.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one with MolForge

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Related Compounds

(1S,5R,13R)-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one
CID 170370377
(1S,5R,13S)-14-ethyl-10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene
CID 170370348
(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301
(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 153285875
(4R,7aR,12bS)-9-hydroxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59808648
(4R,12R,16S)-9,16-dihydroxy-3-methyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
CID 129172833
10-hydroxy-3-methyl-8-oxapentacyclo[11.3.1.03,15.07,15.09,14]heptadeca-9,11,13-trien-6-one
CID 123746321
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209
9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 3648
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5497189
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate
CID 129183468
(3S,4R,7aR,12bS)-3-(cyclobutylmethyl)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol bromide
CID 56958293

Frequently Asked Questions

What is the IUPAC name of (1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one?
The IUPAC name of (1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one (CID 155121544) is (1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one.
What is the SMILES notation for (1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one?
The canonical SMILES for (1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one is O=C1CC=C2[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3.
What is the InChIKey of (1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one?
The InChIKey is IIGVABWQTLKHAV-RSKJOKDDSA-N. The full InChI is InChI=1S/C17H16O3/c18-12-5-3-10-8-9-2-1-7-17-11(9)4-6-13(19)16(17)20-15(12)14(10)17/h3-5,9,16,18H,1-2,6-8H2/t9-,16+,17+/m1/s1.
What are the key properties of (1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one?
(1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one has a molecular weight of 268.31 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,13R)-10-hydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,16-tetraen-14-one is sourced from PubChem (CID 155121544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).