(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

C18H18O2 — CID 170370377

IUPAC(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
SMILESCc1ccc2c3c1O[C@H]1C(=O)CC=C4[C@H](CCC[C@]431)C2
InChIInChI=1S/C18H18O2/c1-10-4-5-12-9-11-3-2-8-18-13(11)6-7-14(19)17(18)20-16(10)15(12)18/h4-6,11,17H,2-3,7-9H2,1H3/t11-,17+,18+/m1/s1
InChIKeyVVYUOFJNHMHOGM-VQTKTOELSA-N
MW266.34 g/mol
LogP3.25
Rot. Bonds

About (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

(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 (PubChem CID 170370377) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170370377
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name(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
SMILESCc1ccc2c3c1O[C@H]1C(=O)CC=C4[C@H](CCC[C@]431)C2
InChIInChI=1S/C18H18O2/c1-10-4-5-12-9-11-3-2-8-18-13(11)6-7-14(19)17(18)20-16(10)15(12)18/h4-6,11,17H,2-3,7-9H2,1H3/t11-,17+,18+/m1/s1
InChIKeyVVYUOFJNHMHOGM-VQTKTOELSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58049290
(4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58111482
(4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111564
10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraene
CID 91575394
(4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one
CID 138713942
(1S,4S,5S,13R,17R)-10-fluoro-17-hydroxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 149101214
(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one
CID 70957348
(4S,4aR,7aS,12bR)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111518
(4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 161270394

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c3c1O[C@H]1C(=O)CC=C4[C@H](CCC[C@]431)C2.
What is the InChIKey of (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?
The InChIKey is VVYUOFJNHMHOGM-VQTKTOELSA-N. The full InChI is InChI=1S/C18H18O2/c1-10-4-5-12-9-11-3-2-8-18-13(11)6-7-14(19)17(18)20-16(10)15(12)18/h4-6,11,17H,2-3,7-9H2,1H3/t11-,17+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 266.34 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170370377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).