bis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone

C33H54O — CID 22841920

IUPACbis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone
SMILESCC[C@@]1(C(=O)[C@]2(CC)CC[C@H]3C(C)(C)[C@@H]4C[C@@]32CC[C@H]4C)CC[C@H]2C(C)(C)[C@@H]3C[C@@]21CC[C@H]3C
InChIInChI=1S/C33H54O/c1-9-30(17-13-25-28(5,6)23-19-32(25,30)15-11-21(23)3)27(34)31(10-2)18-14-26-29(7,8)24-20-33(26,31)16-12-22(24)4/h21-26H,9-20H2,1-8H3/t21-,22-,23-,24-,25+,26+,30+,31+,32+,33+/m1/s1
InChIKeyNLKKHQXAGUACPM-VBPSSQHUSA-N
MW466.79 g/mol
LogP9.09
Rot. Bonds4

About bis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone

bis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone (PubChem CID 22841920) has the molecular formula C33H54O and a molecular weight of 466.79 g/mol. Its IUPAC name is bis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone.

Molecular Properties

Compound Namebis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone
PubChem CID22841920
Molecular FormulaC33H54O
Molecular Weight466.79 g/mol
Exact Mass466.42
IUPAC Namebis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone
SMILESCC[C@@]1(C(=O)[C@]2(CC)CC[C@H]3C(C)(C)[C@@H]4C[C@@]32CC[C@H]4C)CC[C@H]2C(C)(C)[C@@H]3C[C@@]21CC[C@H]3C
InChIInChI=1S/C33H54O/c1-9-30(17-13-25-28(5,6)23-19-32(25,30)15-11-21(23)3)27(34)31(10-2)18-14-26-29(7,8)24-20-33(26,31)16-12-22(24)4/h21-26H,9-20H2,1-8H3/t21-,22-,23-,24-,25+,26+,30+,31+,32+,33+/m1/s1
InChIKeyNLKKHQXAGUACPM-VBPSSQHUSA-N
XLogP9.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde
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4,5-dimethyl-6-(1-methylcyclopropyl)tricyclo[3.3.0.01,3]octane
CID 123608079
(1S,5R,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-2-ene
CID 163000730
2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid
CID 151770706
(1S,2R,3S)-1-ethyl-2-hydroxy-N,N,2,3-tetramethylcyclopentane-1-carboxamide
CID 102475439
(1R,2S,3R)-1-ethyl-2-hydroxy-N,N,2,3-tetramethylcyclopentane-1-carboxamide
CID 25098819
(1S,2R,5R)-5-ethyl-2,5-dimethylcyclohexan-1-ol
CID 130762477
1,2-diethyl-2-methylcyclopropane-1-carboxylic acid
CID 21319578
(6,7,10,13,14,18,18-heptamethyl-19-hexacyclo[12.9.0.01,22.04,13.05,10.017,22]tricosanyl) acetate
CID 163017877
ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate
CID 100984730
diethyl-methyl-[1-(2-methylcyclopentyl)cyclohexyl]phosphanium
CID 58903814
1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one
CID 144966406

Frequently Asked Questions

What is the IUPAC name of bis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone?
The IUPAC name of bis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone (CID 22841920) is bis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone.
What is the SMILES notation for bis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone?
The canonical SMILES for bis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone is CC[C@@]1(C(=O)[C@]2(CC)CC[C@H]3C(C)(C)[C@@H]4C[C@@]32CC[C@H]4C)CC[C@H]2C(C)(C)[C@@H]3C[C@@]21CC[C@H]3C.
What is the InChIKey of bis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone?
The InChIKey is NLKKHQXAGUACPM-VBPSSQHUSA-N. The full InChI is InChI=1S/C33H54O/c1-9-30(17-13-25-28(5,6)23-19-32(25,30)15-11-21(23)3)27(34)31(10-2)18-14-26-29(7,8)24-20-33(26,31)16-12-22(24)4/h21-26H,9-20H2,1-8H3/t21-,22-,23-,24-,25+,26+,30+,31+,32+,33+/m1/s1.
What are the key properties of bis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone?
bis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone has a molecular weight of 466.79 g/mol, XLogP of 9.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S,2R,5S,7R,8R)-2-ethyl-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanyl]methanone is sourced from PubChem (CID 22841920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).