2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene

C20H32 — CID 123771301

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene
SMILESC1CC2CCCC3CC(C4CC5CCC4C5)CC(C1)C23
InChIInChI=1S/C20H32/c1-3-14-4-2-6-17-12-18(11-16(5-1)20(14)17)19-10-13-7-8-15(19)9-13/h13-20H,1-12H2
InChIKeyIULYZXFLPAVYAV-UHFFFAOYSA-N
MW272.48 g/mol
LogP5.67
Rot. Bonds1

About 2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene

2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene (PubChem CID 123771301) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene
PubChem CID123771301
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene
SMILESC1CC2CCCC3CC(C4CC5CCC4C5)CC(C1)C23
InChIInChI=1S/C20H32/c1-3-14-4-2-6-17-12-18(11-16(5-1)20(14)17)19-10-13-7-8-15(19)9-13/h13-20H,1-12H2
InChIKeyIULYZXFLPAVYAV-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene with MolForge

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Related Compounds

cis-(1S,3R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 98363893
tetracyclo[10.2.1.05,14.08,13]pentadecane
CID 13164121
2-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene
CID 164666249
octacyclo[17.7.1.04,25.07,24.010,23.013,22.015,20.021,26]heptacosane
CID 101255308
pentacyclo[13.3.1.05,18.08,17.011,16]nonadecane
CID 59725363
heptacyclo[14.7.1.02,14.03,11.04,8.05,23.020,24]tetracosane
CID 91257687
2-(2-bicyclo[2.2.1]heptanyl)-3-methylbicyclo[2.2.1]heptane
CID 132601108
tetracyclo[6.2.1.02,5.04,6]undecane
CID 143721490
1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene;1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;adamantane;bicyclo[2.2.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;ethane;tricyclo[5.2.1.02,6]decane
CID 162178893
tetracyclo[8.2.1.02,9.03,7]tridecane
CID 117070325
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;adamantane;bicyclo[2.2.1]heptane;cyclobutane;cyclododecane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane;tetracyclo[6.2.1.13,6.02,7]dodecane;tricyclo[5.2.1.02,6]decane;tricyclo[6.2.1.02,7]undecane
CID 162061735
hexadecacyclo[22.22.2.03,8.07,12.09,47.010,23.011,20.014,19.018,31.021,30.022,27.025,42.026,39.028,37.029,34.044,48]octatetracontane
CID 140677748

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene (CID 123771301) is 2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene is C1CC2CCCC3CC(C4CC5CCC4C5)CC(C1)C23.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene?
The InChIKey is IULYZXFLPAVYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32/c1-3-14-4-2-6-17-12-18(11-16(5-1)20(14)17)19-10-13-7-8-15(19)9-13/h13-20H,1-12H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene?
2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene has a molecular weight of 272.48 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene is sourced from PubChem (CID 123771301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).