1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C28H50 — CID 158442689

IUPAC1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESC1CCC(CC2CCC3CCCCC32)CC1.C1CCCC2CCCC2CCC1
InChIInChI=1S/C16H28.C12H22/c1-2-6-13(7-3-1)12-15-11-10-14-8-4-5-9-16(14)15;1-2-4-7-11-9-6-10-12(11)8-5-3-1/h13-16H,1-12H2;11-12H,1-10H2
InChIKeyHCZWIFJAQABGEC-UHFFFAOYSA-N
MW386.71 g/mol
LogP9.32
Rot. Bonds2

About 1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 158442689) has the molecular formula C28H50 and a molecular weight of 386.71 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID158442689
Molecular FormulaC28H50
Molecular Weight386.71 g/mol
Exact Mass386.39
IUPAC Name1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESC1CCC(CC2CCC3CCCCC32)CC1.C1CCCC2CCCC2CCC1
InChIInChI=1S/C16H28.C12H22/c1-2-6-13(7-3-1)12-15-11-10-14-8-4-5-9-16(14)15;1-2-4-7-11-9-6-10-12(11)8-5-3-1/h13-16H,1-12H2;11-12H,1-10H2
InChIKeyHCZWIFJAQABGEC-UHFFFAOYSA-N
XLogP9.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.71
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene 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

(1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 97107678
1-cyclohexyl-4-(cyclopropylmethyl)cyclohexane
CID 143182183
1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+)
CID 23230200
[(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methanol
CID 130831326
1-cyclopentyl-4-[(2-ethylcyclobutyl)methyl]cyclohexane
CID 165014149
pentacyclo[23.18.0.05,21.08,16.029,41]tritetracontane
CID 123459742
tricyclo[11.9.0.05,8]docosane
CID 123241919
hexacyclo[23.22.0.05,20.08,15.028,44.032,40]heptatetracontane
CID 123895586
1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride
CID 170922777
2-(cyclopropylmethyl)bicyclo[3.1.0]hexane
CID 123541762
carbanide;bis(cyclopentane);cyclopentylmethylcyclopentane;bis(iron(2+))
CID 162297269
1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;propane
CID 143787282

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 158442689) is 1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is C1CCC(CC2CCC3CCCCC32)CC1.C1CCCC2CCCC2CCC1.
What is the InChIKey of 1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is HCZWIFJAQABGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28.C12H22/c1-2-6-13(7-3-1)12-15-11-10-14-8-4-5-9-16(14)15;1-2-4-7-11-9-6-10-12(11)8-5-3-1/h13-16H,1-12H2;11-12H,1-10H2.
What are the key properties of 1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 386.71 g/mol, XLogP of 9.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 158442689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).