(2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene

C21H18O — CID 121257819

IUPAC(2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene
SMILESCC1c2ccccc2C=C2[C@H]3C=c4ccccc4=CC3O[C@H]21
InChIInChI=1S/C21H18O/c1-13-17-9-5-4-8-16(17)11-19-18-10-14-6-2-3-7-15(14)12-20(18)22-21(13)19/h2-13,18,20-21H,1H3/t13?,18-,20?,21+/m1/s1
InChIKeyVOSNAVZDDIGOJJ-DBJHYWPPSA-N
MW286.37 g/mol
LogP2.85
Rot. Bonds

About (2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene

(2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene (PubChem CID 121257819) has the molecular formula C21H18O and a molecular weight of 286.37 g/mol. Its IUPAC name is (2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene.

Molecular Properties

Compound Name(2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene
PubChem CID121257819
Molecular FormulaC21H18O
Molecular Weight286.37 g/mol
Exact Mass286.14
IUPAC Name(2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene
SMILESCC1c2ccccc2C=C2[C@H]3C=c4ccccc4=CC3O[C@H]21
InChIInChI=1S/C21H18O/c1-13-17-9-5-4-8-16(17)11-19-18-10-14-6-2-3-7-15(14)12-20(18)22-21(13)19/h2-13,18,20-21H,1H3/t13?,18-,20?,21+/m1/s1
InChIKeyVOSNAVZDDIGOJJ-DBJHYWPPSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene 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

11,11-dimethyl-4b,10a-dihydrobenzo[b]fluorene
CID 163424311
1-methyl-1a,7a-dihydronaphtho[2,3-b]phosphirene
CID 132519844
1-methyl-2-(2-methylphenyl)-1H-indene
CID 140997796
7,8-dimethylbicyclo[4.2.0]octa-1,3,5-triene;ethane
CID 159809006
trimethyl-(2-phenyl-1H-inden-1-yl)silane
CID 91802110
(1S)-1-(2-methoxypropan-2-yl)-2-phenyl-1H-indene
CID 135008683
trimethyl-[(1S)-2-methyl-1H-inden-1-yl]silane
CID 99738416
[dimethyl-(2-methyl-1H-inden-1-yl)silyl]-dimethyl-(2-methyl-1H-inden-1-yl)silane
CID 100983121
(1S,3R)-1,2,3-trimethyl-2,3-dihydro-1H-indene
CID 58834632
(1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene
CID 6429795
3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1,4,7,9,11,13,15,17-octaene
CID 87800803
2-(2,3-dimethylphenyl)-1-methyl-1H-indene
CID 21095571

Frequently Asked Questions

What is the IUPAC name of (2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene?
The IUPAC name of (2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene (CID 121257819) is (2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene.
What is the SMILES notation for (2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene?
The canonical SMILES for (2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene is CC1c2ccccc2C=C2[C@H]3C=c4ccccc4=CC3O[C@H]21.
What is the InChIKey of (2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene?
The InChIKey is VOSNAVZDDIGOJJ-DBJHYWPPSA-N. The full InChI is InChI=1S/C21H18O/c1-13-17-9-5-4-8-16(17)11-19-18-10-14-6-2-3-7-15(14)12-20(18)22-21(13)19/h2-13,18,20-21H,1H3/t13?,18-,20?,21+/m1/s1.
What are the key properties of (2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene?
(2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene has a molecular weight of 286.37 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,13S)-14-methyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),3,5,7,9,15,17,19-octaene is sourced from PubChem (CID 121257819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).