[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate

C28H36O3 — CID 11133582

IUPAC[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate
SMILESC[C@@H]1[C@@H](OC(=O)[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)[C@@H](C(=O)c3ccccc3)[C@@H]2C4)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C28H36O3/c1-15-22-13-20(28(22,2)3)14-23(15)31-27(30)25-19-10-16-9-18(12-19)24(21(25)11-16)26(29)17-7-5-4-6-8-17/h4-8,15-16,18-25H,9-14H2,1-3H3/t15-,16+,18-,19+,20+,21-,22-,23-,24+,25-/m0/s1
InChIKeySVYDVCIOJIYGFO-RNBKCUAPSA-N
MW420.59 g/mol
LogP5.78
Rot. Bonds4

About [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate

[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate (PubChem CID 11133582) 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,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate
PubChem CID11133582
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,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate
SMILESC[C@@H]1[C@@H](OC(=O)[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)[C@@H](C(=O)c3ccccc3)[C@@H]2C4)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C28H36O3/c1-15-22-13-20(28(22,2)3)14-23(15)31-27(30)25-19-10-16-9-18(12-19)24(21(25)11-16)26(29)17-7-5-4-6-8-17/h4-8,15-16,18-25H,9-14H2,1-3H3/t15-,16+,18-,19+,20+,21-,22-,23-,24+,25-/m0/s1
InChIKeySVYDVCIOJIYGFO-RNBKCUAPSA-N
XLogP5.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate with MolForge

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Related Compounds

[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate
CID 11034444
[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate
CID 10042224
[(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
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate
CID 117071026
(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane
CID 10988075
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 124726741
(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate
CID 55542596
N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 1230918
[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate
CID 124859287
[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51730299
trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 124738180
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 10691264

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,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate?
The IUPAC name of [(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) is [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate.
What is the SMILES notation for [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate?
The canonical SMILES for [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate is C[C@@H]1[C@@H](OC(=O)[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)[C@@H](C(=O)c3ccccc3)[C@@H]2C4)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,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate?
The InChIKey is SVYDVCIOJIYGFO-RNBKCUAPSA-N. The full InChI is InChI=1S/C28H36O3/c1-15-22-13-20(28(22,2)3)14-23(15)31-27(30)25-19-10-16-9-18(12-19)24(21(25)11-16)26(29)17-7-5-4-6-8-17/h4-8,15-16,18-25H,9-14H2,1-3H3/t15-,16+,18-,19+,20+,21-,22-,23-,24+,25-/m0/s1.
What are the key properties of [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate?
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate has a molecular weight of 420.59 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 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,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate is sourced from PubChem (CID 11133582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).