[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate

C28H36O3 — CID 11112606

IUPAC[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate
SMILESC[C@@H]1[C@@H](OC(=O)[C@@]23[C@@H]4C[C@H]5C[C@@H](C4)[C@H]([C@@H]2C5)C3(O)c2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C28H36O3/c1-15-21-13-19(26(21,2)3)14-23(15)31-25(29)27-20-10-16-9-17(12-20)24(22(27)11-16)28(27,30)18-7-5-4-6-8-18/h4-8,15-17,19-24,30H,9-14H2,1-3H3/t15-,16+,17-,19+,20+,21-,22-,23-,24+,27+,28?/m0/s1
InChIKeyYEGNMMWTJSOFGV-AYZKLWBRSA-N
MW420.59 g/mol
LogP5.17
Rot. Bonds3

About [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate

[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate (PubChem CID 11112606) has the molecular formula C28H36O3 and a molecular weight of 420.59 g/mol. Its IUPAC name is [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate
PubChem CID11112606
Molecular FormulaC28H36O3
Molecular Weight420.59 g/mol
Exact Mass420.27
IUPAC Name[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate
SMILESC[C@@H]1[C@@H](OC(=O)[C@@]23[C@@H]4C[C@H]5C[C@@H](C4)[C@H]([C@@H]2C5)C3(O)c2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C28H36O3/c1-15-21-13-19(26(21,2)3)14-23(15)31-25(29)27-20-10-16-9-17(12-20)24(22(27)11-16)28(27,30)18-7-5-4-6-8-18/h4-8,15-17,19-24,30H,9-14H2,1-3H3/t15-,16+,17-,19+,20+,21-,22-,23-,24+,27+,28?/m0/s1
InChIKeyYEGNMMWTJSOFGV-AYZKLWBRSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate with MolForge

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Related Compounds

[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate
CID 11133582
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate
CID 11034444
(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane
CID 10988075
methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate
CID 177407725
(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 55339619
[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate
CID 10042224
(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate
CID 55542596
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 124726741
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate
CID 117071026
1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one
CID 134997417
N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 1230918
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate
CID 124831726

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate?
The IUPAC name of [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate (CID 11112606) is [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate.
What is the SMILES notation for [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate?
The canonical SMILES for [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate is C[C@@H]1[C@@H](OC(=O)[C@@]23[C@@H]4C[C@H]5C[C@@H](C4)[C@H]([C@@H]2C5)C3(O)c2ccccc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate?
The InChIKey is YEGNMMWTJSOFGV-AYZKLWBRSA-N. The full InChI is InChI=1S/C28H36O3/c1-15-21-13-19(26(21,2)3)14-23(15)31-25(29)27-20-10-16-9-17(12-20)24(22(27)11-16)28(27,30)18-7-5-4-6-8-18/h4-8,15-17,19-24,30H,9-14H2,1-3H3/t15-,16+,17-,19+,20+,21-,22-,23-,24+,27+,28?/m0/s1.
What are the key properties of [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate?
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate has a molecular weight of 420.59 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,4R,5S,7R,9S)-3-hydroxy-3-phenyltetracyclo[5.3.1.02,5.04,9]undecane-2-carboxylate is sourced from PubChem (CID 11112606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).