9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene

C34H58 — CID 143673160

IUPAC9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
SMILESCCCC(CC1CCCCC1)C1C2CCCCC2C(C2CCC3CCCC32)C2CC(C)CCC21
InChIInChI=1S/C34H58/c1-3-10-26(22-24-11-5-4-6-12-24)33-28-14-7-8-15-29(28)34(32-21-23(2)17-19-31(32)33)30-20-18-25-13-9-16-27(25)30/h23-34H,3-22H2,1-2H3
InChIKeyHEFNRYCGLBROFI-UHFFFAOYSA-N
MW466.84 g/mol
LogP10.30
Rot. Bonds6

About 9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene

9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene (PubChem CID 143673160) has the molecular formula C34H58 and a molecular weight of 466.84 g/mol. Its IUPAC name is 9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene.

Molecular Properties

Compound Name9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
PubChem CID143673160
Molecular FormulaC34H58
Molecular Weight466.84 g/mol
Exact Mass466.45
IUPAC Name9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
SMILESCCCC(CC1CCCCC1)C1C2CCCCC2C(C2CCC3CCCC32)C2CC(C)CCC21
InChIInChI=1S/C34H58/c1-3-10-26(22-24-11-5-4-6-12-24)33-28-14-7-8-15-29(28)34(32-21-23(2)17-19-31(32)33)30-20-18-25-13-9-16-27(25)30/h23-34H,3-22H2,1-2H3
InChIKeyHEFNRYCGLBROFI-UHFFFAOYSA-N
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene with MolForge

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Related Compounds

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CID 140574034
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CID 97102805
1-(2,4-dimethylcyclohexyl)-5-ethylcyclopentadecane
CID 58552269
3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 20683773
ethane;3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 143732334
heptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triacontane
CID 132990526
cyclopropane;1,2-di(cyclobutyl)cyclobutane;ethane;bis(methylcyclohexane);1-methyl-4-(4-methylcyclohexyl)cyclohexane
CID 159024570
1-hexan-3-yl-3-methylcyclohexane
CID 143887329
2-methyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 71773994
4-cyclopentyl-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 172615234
(2,4-dimethylcyclohexyl)cyclononane
CID 163705330
hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosane
CID 162283113

Frequently Asked Questions

What is the IUPAC name of 9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
The IUPAC name of 9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene (CID 143673160) is 9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene.
What is the SMILES notation for 9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
The canonical SMILES for 9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene is CCCC(CC1CCCCC1)C1C2CCCCC2C(C2CCC3CCCC32)C2CC(C)CCC21.
What is the InChIKey of 9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
The InChIKey is HEFNRYCGLBROFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58/c1-3-10-26(22-24-11-5-4-6-12-24)33-28-14-7-8-15-29(28)34(32-21-23(2)17-19-31(32)33)30-20-18-25-13-9-16-27(25)30/h23-34H,3-22H2,1-2H3.
What are the key properties of 9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene has a molecular weight of 466.84 g/mol, XLogP of 10.30, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-10-(1-cyclohexylpentan-2-yl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene is sourced from PubChem (CID 143673160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).