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

C29H48O2 — CID 59910135

IUPAC2-[[(1S,3R,6S)-3-pentan-2-yl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone
SMILESCCCC(C)[C@@]1(OCC(=O)C23CCC4CC(CC(C4)C2)C3)CC[C@@H]2CCCC[C@@H](C2)C1
InChIInChI=1S/C29H48O2/c1-3-6-21(2)29(12-10-22-7-4-5-8-24(13-22)19-29)31-20-27(30)28-11-9-23-14-25(17-28)16-26(15-23)18-28/h21-26H,3-20H2,1-2H3/t21?,22-,23?,24-,25?,26?,28?,29+/m0/s1
InChIKeyTXOWYXSLTAISLQ-BDCQEIRXSA-N
MW428.70 g/mol
LogP7.73
Rot. Bonds7

About 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

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 (PubChem CID 59910135) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(1S,3R,6S)-3-pentan-2-yl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone
PubChem CID59910135
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name2-[[(1S,3R,6S)-3-pentan-2-yl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(3-tricyclo[4.3.1.13,8]undecanyl)ethanone
SMILESCCCC(C)[C@@]1(OCC(=O)C23CCC4CC(CC(C4)C2)C3)CC[C@@H]2CCCC[C@@H](C2)C1
InChIInChI=1S/C29H48O2/c1-3-6-21(2)29(12-10-22-7-4-5-8-24(13-22)19-29)31-20-27(30)28-11-9-23-14-25(17-28)16-26(15-23)18-28/h21-26H,3-20H2,1-2H3/t21?,22-,23?,24-,25?,26?,28?,29+/m0/s1
InChIKeyTXOWYXSLTAISLQ-BDCQEIRXSA-N
XLogP7.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
(2S)-2-(diethylamino)-1-[(1S,8R)-3-tricyclo[4.3.1.13,8]undecanyl]propan-1-one
CID 35340229
2-pentan-2-ylbicyclo[2.2.2]octane-1-carbonyl chloride
CID 91111642
pentan-2-yl bicyclo[2.2.2]octane-1-carboxylate
CID 18352381
2-pentan-2-ylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 107889036
(1S,8R)-N-methyltricyclo[4.3.1.13,8]undecane-3-carboxamide
CID 6939296
1-(1-adamantyl)-3,3-diethoxypropan-1-one
CID 115480615
[4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate
CID 144660095
1-(1-adamantyl)pentan-1-one
CID 526927
2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-pyrrolidin-2-ylethanone
CID 90967818
2-[[(1R,3R,6R)-3-ethyl-3-bicyclo[4.4.1]undecanyl]oxy]-1-(oxolan-2-yl)ethanone
CID 91305241
[2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate
CID 95788315

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(C)[C@@]1(OCC(=O)C23CCC4CC(CC(C4)C2)C3)CC[C@@H]2CCCC[C@@H](C2)C1.
What is the InChIKey of 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?
The InChIKey is TXOWYXSLTAISLQ-BDCQEIRXSA-N. The full InChI is InChI=1S/C29H48O2/c1-3-6-21(2)29(12-10-22-7-4-5-8-24(13-22)19-29)31-20-27(30)28-11-9-23-14-25(17-28)16-26(15-23)18-28/h21-26H,3-20H2,1-2H3/t21?,22-,23?,24-,25?,26?,28?,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 428.70 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59910135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).