2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane

C18H28 — CID 123861218

IUPAC2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane
SMILESCC1CC2CC1C1C3C4CC(C)C4(C)C3(C)C21C
InChIInChI=1S/C18H28/c1-9-6-11-8-12(9)14-15-13-7-10(2)16(13,3)18(15,5)17(11,14)4/h9-15H,6-8H2,1-5H3
InChIKeyXNXOCYMZWDKLCJ-UHFFFAOYSA-N
MW244.42 g/mol
LogP4.60
Rot. Bonds

About 2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane

2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane (PubChem CID 123861218) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is 2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane.

Molecular Properties

Compound Name2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane
PubChem CID123861218
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Name2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane
SMILESCC1CC2CC1C1C3C4CC(C)C4(C)C3(C)C21C
InChIInChI=1S/C18H28/c1-9-6-11-8-12(9)14-15-13-7-10(2)16(13,3)18(15,5)17(11,14)4/h9-15H,6-8H2,1-5H3
InChIKeyXNXOCYMZWDKLCJ-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,9,10-pentamethyltetracyclo[4.4.0.02,5.07,10]decane
CID 123696260
8,9,10,11,12-pentamethylpentacyclo[5.4.1.02,6.04,9.010,12]dodecane
CID 123730283
1,3,4,5,6,7,9,10,11,12,13,16,17,17-tetradecamethyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 21304301
1,2,2,3,4,5,8-heptamethylbicyclo[4.2.0]octane
CID 123287392
1,2,3,6-tetramethyl-2-propan-2-ylbicyclo[2.2.0]hexane
CID 123893883
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol
CID 126549041
2,5-dimethylbicyclo[2.2.0]hexane
CID 91558991
azane;(5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 143055597
(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 6429433
(1S,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-ol
CID 137322338
(1S,2S,3R,5R,6S,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-ol
CID 162844754

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane?
The IUPAC name of 2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane (CID 123861218) is 2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane.
What is the SMILES notation for 2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane?
The canonical SMILES for 2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane is CC1CC2CC1C1C3C4CC(C)C4(C)C3(C)C21C.
What is the InChIKey of 2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane?
The InChIKey is XNXOCYMZWDKLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28/c1-9-6-11-8-12(9)14-15-13-7-10(2)16(13,3)18(15,5)17(11,14)4/h9-15H,6-8H2,1-5H3.
What are the key properties of 2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane?
2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane has a molecular weight of 244.42 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane is sourced from PubChem (CID 123861218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).