(1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol

C21H36O3 — CID 98134312

IUPAC(1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol
SMILESCCCC(C)(C)OOC(C)(C)C#C[C@@]1(O)C[C@H]2C[C@H]1[C@H](C)C2(C)C
InChIInChI=1S/C21H36O3/c1-9-10-18(3,4)23-24-19(5,6)11-12-21(22)14-16-13-17(21)15(2)20(16,7)8/h15-17,22H,9-10,13-14H2,1-8H3/t15-,16+,17-,21+/m0/s1
InChIKeyYTVVIHAUIVTBQY-GRXQJBFDSA-N
MW336.52 g/mol
LogP4.73
Rot. Bonds5

About (1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol

(1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 98134312) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID98134312
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol
SMILESCCCC(C)(C)OOC(C)(C)C#C[C@@]1(O)C[C@H]2C[C@H]1[C@H](C)C2(C)C
InChIInChI=1S/C21H36O3/c1-9-10-18(3,4)23-24-19(5,6)11-12-21(22)14-16-13-17(21)15(2)20(16,7)8/h15-17,22H,9-10,13-14H2,1-8H3/t15-,16+,17-,21+/m0/s1
InChIKeyYTVVIHAUIVTBQY-GRXQJBFDSA-N
XLogP4.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol
CID 6574189
[5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 3765391
(1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
CID 50937774
(1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
CID 6552056
[(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 98136780
2-methyl-2-(2-methylpentan-2-ylperoxy)pentane
CID 10910592
[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124901126
2-methyl-2-(2-methylpentan-2-ylperoxy)nonadec-3-yne
CID 3723469
CID 174249926
CID 174249926
(1'R,3'R,4'R)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]
CID 51669756
1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane
CID 141049093
4-ethyl-7,7-dimethyltricyclo[4.1.1.02,4]octane
CID 20778718

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol (CID 98134312) is (1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol is CCCC(C)(C)OOC(C)(C)C#C[C@@]1(O)C[C@H]2C[C@H]1[C@H](C)C2(C)C.
What is the InChIKey of (1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is YTVVIHAUIVTBQY-GRXQJBFDSA-N. The full InChI is InChI=1S/C21H36O3/c1-9-10-18(3,4)23-24-19(5,6)11-12-21(22)14-16-13-17(21)15(2)20(16,7)8/h15-17,22H,9-10,13-14H2,1-8H3/t15-,16+,17-,21+/m0/s1.
What are the key properties of (1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 336.52 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6S)-5,5,6-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 98134312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).