trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate

C26H30O2 — CID 101216321

IUPACtrans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate
SMILESCC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)C1[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H30O2/c1-25(2)19-14-15-26(3,16-19)24(25)28-23(27)22-20(17-10-6-4-7-11-17)21(22)18-12-8-5-9-13-18/h4-13,19-22,24H,14-16H2,1-3H3/t19-,20-,21-,24+,26+/m1/s1
InChIKeyJBESIZWTPHSTJZ-IHWBNJRJSA-N
MW374.52 g/mol
LogP5.94
Rot. Bonds4

About trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate

trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate (PubChem CID 101216321) has the molecular formula C26H30O2 and a molecular weight of 374.52 g/mol. Its IUPAC name is trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate
PubChem CID101216321
Molecular FormulaC26H30O2
Molecular Weight374.52 g/mol
Exact Mass374.22
IUPAC Nametrans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate
SMILESCC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)C1[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H30O2/c1-25(2)19-14-15-26(3,16-19)24(25)28-23(27)22-20(17-10-6-4-7-11-17)21(22)18-12-8-5-9-13-18/h4-13,19-22,24H,14-16H2,1-3H3/t19-,20-,21-,24+,26+/m1/s1
InChIKeyJBESIZWTPHSTJZ-IHWBNJRJSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

triphenyl-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]silane
CID 102431329
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 18786802
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate
CID 102122902
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate
CID 14518144
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate
CID 130018039
1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 86119234
(1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane
CID 46184539
(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
CID 101088776
(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
CID 10675740
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
diphenyl-[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]phosphane
CID 46184537

Frequently Asked Questions

What is the IUPAC name of trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate (CID 101216321) is trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate is CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)C1[C@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate?
The InChIKey is JBESIZWTPHSTJZ-IHWBNJRJSA-N. The full InChI is InChI=1S/C26H30O2/c1-25(2)19-14-15-26(3,16-19)24(25)28-23(27)22-20(17-10-6-4-7-11-17)21(22)18-12-8-5-9-13-18/h4-13,19-22,24H,14-16H2,1-3H3/t19-,20-,21-,24+,26+/m1/s1.
What are the key properties of trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate?
trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate has a molecular weight of 374.52 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate is sourced from PubChem (CID 101216321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).