(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

C20H22O — CID 170370348

IUPAC(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
SMILESCCC1=CC=C2[C@@H]3CCC[C@@]24c2c(ccc(C)c2O[C@@H]14)C3
InChIInChI=1S/C20H22O/c1-3-13-8-9-16-14-5-4-10-20(16)17-15(11-14)7-6-12(2)18(17)21-19(13)20/h6-9,14,19H,3-5,10-11H2,1-2H3/t14-,19+,20+/m1/s1
InChIKeyCPHGMSQIEHLUQL-UAOJZALGSA-N
MW278.40 g/mol
LogP4.63
Rot. Bonds1

About (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

(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 (PubChem CID 170370348) has the molecular formula C20H22O and a molecular weight of 278.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170370348
Molecular FormulaC20H22O
Molecular Weight278.40 g/mol
Exact Mass278.17
IUPAC Name(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
SMILESCCC1=CC=C2[C@@H]3CCC[C@@]24c2c(ccc(C)c2O[C@@H]14)C3
InChIInChI=1S/C20H22O/c1-3-13-8-9-16-14-5-4-10-20(16)17-15(11-14)7-6-12(2)18(17)21-19(13)20/h6-9,14,19H,3-5,10-11H2,1-2H3/t14-,19+,20+/m1/s1
InChIKeyCPHGMSQIEHLUQL-UAOJZALGSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (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 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
(12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58049290
(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
(4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58111482
[(7aR)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 66597839
10-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraene
CID 91575394
(4R,7aR,12bS)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 153285875
(1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene
CID 130206816
(4S,4aR,12bR)-3,9-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 126501245
4-methyltetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene
CID 159250424
(4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58111495
2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid
CID 163982407

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1=CC=C2[C@@H]3CCC[C@@]24c2c(ccc(C)c2O[C@@H]14)C3.
What is the InChIKey of (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?
The InChIKey is CPHGMSQIEHLUQL-UAOJZALGSA-N. The full InChI is InChI=1S/C20H22O/c1-3-13-8-9-16-14-5-4-10-20(16)17-15(11-14)7-6-12(2)18(17)21-19(13)20/h6-9,14,19H,3-5,10-11H2,1-2H3/t14-,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 278.40 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170370348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).