2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone

C34H54O2 — CID 59910149

IUPAC2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone
SMILESC[C@@]1(OCC(=O)C23CCC4CC(CC(C4)C2)C3)CCC[C@@H]2C[C@H](C[C@@H]3C[C@H]4CCC[C@H](C4)C[C@@H]3C2)C1
InChIInChI=1S/C34H54O2/c1-33(36-22-32(35)34-9-7-26-12-27(20-34)14-28(13-26)21-34)8-3-6-25-11-29(19-33)18-31-16-24-5-2-4-23(10-24)15-30(31)17-25/h23-31H,2-22H2,1H3/t23-,24+,25-,26?,27?,28?,29-,30-,31+,33-,34?/m1/s1
InChIKeyUZOHDJFKFDWWQC-KXQBTGEESA-N
MW494.80 g/mol
LogP8.76
Rot. Bonds4

About 2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone

2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone (PubChem CID 59910149) has the molecular formula C34H54O2 and a molecular weight of 494.80 g/mol. Its IUPAC name is 2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone.

Molecular Properties

Compound Name2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone
PubChem CID59910149
Molecular FormulaC34H54O2
Molecular Weight494.80 g/mol
Exact Mass494.41
IUPAC Name2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone
SMILESC[C@@]1(OCC(=O)C23CCC4CC(CC(C4)C2)C3)CCC[C@@H]2C[C@H](C[C@@H]3C[C@H]4CCC[C@H](C4)C[C@@H]3C2)C1
InChIInChI=1S/C34H54O2/c1-33(36-22-32(35)34-9-7-26-12-27(20-34)14-28(13-26)21-34)8-3-6-25-11-29(19-33)18-31-16-24-5-2-4-23(10-24)15-30(31)17-25/h23-31H,2-22H2,1H3/t23-,24+,25-,26?,27?,28?,29-,30-,31+,33-,34?/m1/s1
InChIKeyUZOHDJFKFDWWQC-KXQBTGEESA-N
XLogP8.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone with MolForge

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Related Compounds

2-[[(1S,3R,6S)-3-pentan-2-yl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone
CID 59910135
(1S,8R)-N-methyltricyclo[4.3.1.13,8]undecane-3-carboxamide
CID 6939296
[2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate
CID 95788315
[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate
CID 118563493
[2-(1-adamantyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23885317
[2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate
CID 134319230
(2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one
CID 35340229
methyl-[2-oxo-2-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]ethyl]azanium
CID 2191496
[2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 4876815
morpholin-4-yl-[(1S,8S)-3-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 98113240
2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylcyclopentyl)ethanone
CID 115784897
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone?
The IUPAC name of 2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone (CID 59910149) is 2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone.
What is the SMILES notation for 2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone?
The canonical SMILES for 2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone is C[C@@]1(OCC(=O)C23CCC4CC(CC(C4)C2)C3)CCC[C@@H]2C[C@H](C[C@@H]3C[C@H]4CCC[C@H](C4)C[C@@H]3C2)C1.
What is the InChIKey of 2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone?
The InChIKey is UZOHDJFKFDWWQC-KXQBTGEESA-N. The full InChI is InChI=1S/C34H54O2/c1-33(36-22-32(35)34-9-7-26-12-27(20-34)14-28(13-26)21-34)8-3-6-25-11-29(19-33)18-31-16-24-5-2-4-23(10-24)15-30(31)17-25/h23-31H,2-22H2,1H3/t23-,24+,25-,26?,27?,28?,29-,30-,31+,33-,34?/m1/s1.
What are the key properties of 2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone?
2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone has a molecular weight of 494.80 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3R,5R,9S,11S,13R,15R)-15-methyl-15-tetracyclo[11.5.1.15,9.03,11]icosanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone is sourced from PubChem (CID 59910149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).