(1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane

C28H46 — CID 59960440

IUPAC(1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
SMILESCC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C
InChIInChI=1S/C28H46/c1-3-24-19-6-7-21(15-19)26(24)12-13-28-23-9-8-22(16-23)27(28)11-10-25-17(2)18-4-5-20(25)14-18/h17-28H,3-16H2,1-2H3/t17-,18-,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+/m0/s1
InChIKeyIPLDUUZEKXNPKF-IICGJNRCSA-N
MW382.68 g/mol
LogP7.96
Rot. Bonds7

About (1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane

(1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane (PubChem CID 59960440) has the molecular formula C28H46 and a molecular weight of 382.68 g/mol. Its IUPAC name is (1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
PubChem CID59960440
Molecular FormulaC28H46
Molecular Weight382.68 g/mol
Exact Mass382.36
IUPAC Name(1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
SMILESCC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C
InChIInChI=1S/C28H46/c1-3-24-19-6-7-21(15-19)26(24)12-13-28-23-9-8-22(16-23)27(28)11-10-25-17(2)18-4-5-20(25)14-18/h17-28H,3-16H2,1-2H3/t17-,18-,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+/m0/s1
InChIKeyIPLDUUZEKXNPKF-IICGJNRCSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.68
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane with MolForge

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Related Compounds

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CID 58729228
(1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 163414856
(1R,3S,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 91107187
(1S,4R)-5-methylbicyclo[2.1.1]hexane
CID 154518789
(7S)-7-ethyl-2-methylbicyclo[2.2.1]heptane
CID 144532112
4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 169052626
2-methyl-3-(2-methylpropyl)bicyclo[2.2.1]heptane
CID 59941268
2-methyl-3-(sulfanyloxymethyl)bicyclo[2.2.1]heptane
CID 137452260
(1R,2S,3S,4S)-3-ethylbicyclo[2.2.1]heptan-2-amine
CID 167142700
3-ethylbicyclo[2.2.1]heptan-2-amine
CID 20590601
1-ethyl-2-[2-(2-ethyl-3-methylcyclopropyl)ethyl]-3-methylcyclopropane
CID 90777753
2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]butan-1-ol
CID 67950573

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane (CID 59960440) is (1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane is CC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C.
What is the InChIKey of (1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane?
The InChIKey is IPLDUUZEKXNPKF-IICGJNRCSA-N. The full InChI is InChI=1S/C28H46/c1-3-24-19-6-7-21(15-19)26(24)12-13-28-23-9-8-22(16-23)27(28)11-10-25-17(2)18-4-5-20(25)14-18/h17-28H,3-16H2,1-2H3/t17-,18-,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+/m0/s1.
What are the key properties of (1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane?
(1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane has a molecular weight of 382.68 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 59960440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).